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  • Indiana University Molecular Structure Center
Molecular Structure of 1,2-Dichloroethane
Molecular Structure of 1,2-Dichloroethane
Rating

1, 2-Dichloroethane production was first reported in the United States in 1922. It is a clear liquid with a chloroform-like odor. It is sparingly soluble in water and soluble in most organic solvents. When heated to decomposition, it produces toxic fumes of hydrochloric acid. The largest usage of this compound is for the production of vinyl chloride monomer, which is used to produce polyvinyl chloride (PVC). It can also be used as a solvent, fumigant, degreaser, paint remover and intermediate for other organic compounds. It is also used as an antiknock additive in leaded fuels.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Contributed by Indiana University
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Molecular Structure of 1,2dichloronapthalene
Molecular Structure of 1,2dichloronapthalene
Rating

1,2-Dichloronaphthalene is a PCN (polychlorinated naphthalenes) which is synthesized in a mixture of several congeners, ranging from thin liquids to hard waxes to high melting point solids. PCNs have been used as waxes and impregnants (for protective coatings), water repellents, and wood preservatives. The major sources of release of chlorinated naphthalenes into the environment are likely to be from waste incineration and disposal of items containing chlorinated naphthalenes to landfill. PCNs are no longer produced due to their toxicity. Like related compounds (such as PCBs), chlorinated naphthalenes have been demonstrated to be inducers of the cytochrome P-450 (CYP) dependent microsomal enzymes. The environmental impact of PCNs has not been extensively investigated, and PCN concentrations have only been measured in the environment in a few rare cases. Chlorinated naphthalenes are expected to adsorb onto soil and sediments to a large extent, and have been identified to do as such in drainage ditches and sediments from Florida and the San Francisco bay. PCNs have also been identified in birds of prey in Britain and the Netherlands.

Subject:
Life Science
Ecology
Forestry and Agriculture
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Contributed by Indiana University
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Molecular Structure of 1,3,5,7-tetrafluorocylcooctatetraene
Molecular Structure of 1,3,5,7-tetrafluorocylcooctatetraene
Rating

Tetrafluorocyclooctatetraene consists of eight carbon atoms in a linear arrangement. The unique bonding of the carbons in the chain allow for a very unusual "tub-like" conformation of the molecule, allowing for the pi-electrons from each adjacent carbon to overlap more comfortably. This compound is used in industry primarily in computer simulations, in conjuction with other polyenes, to determine concentrations of unknown compounds with similar spectral properties. Biologically, polyenes, such as tetrafluorocyclooctatetraene, are used in polyene antibiotics, where they bind somewhat sufficiently to sterols.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Contributed by Indiana University
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Molecular Structure of 1,4-Diazine
Molecular Structure of 1,4-Diazine
Rating

Pyrazine is a heterocyclic aromatic compound and its derivatives are often used as flavoring agents in food. It is most commonly found in coffee and peanut butter. As one of nearly 800 compounds that affect coffee’s aroma, pyrazine is responsible for its bitterness, and in peanut butter, it accounts for the roasted or earthy flavor. Pyrazine is water soluble and its color ranges from clear to pale yellow with a taste threshold of only 1 mg/L. It is a highly flammable irritant, but it poses no safety concern at the levels found in our food.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 1,5-dichloronapthalene
Molecular Structure of 1,5-dichloronapthalene
Rating

1,5-Dichloronaphthalene is a PCN (polychlorinated naphthalenes) which is synthesized in a mixture of several congeners, ranging from thin liquids to hard waxes to high melting point solids. PCNs have been used as waxes and impregnants (for protective coatings), water repellents, and wood preservatives. The major sources of release of chlorinated naphthalenes into the environment are likely to be from waste incineration and disposal of items containing chlorinated naphthalenes to landfill. PCNs are no longer produced due to their toxicity. Like related compounds (such as PCBs), chlorinated naphthalenes have been demonstrated to be inducers of the cytochrome P-450 (CYP) dependent microsomal enzymes. The environmental impact of PCNs has not been extensively investigated, and PCN concentrations have only been measured in the environment in a few rare cases. Chlorinated naphthalenes are expected to adsorb onto soil and sediments to a large extent, and have been identified to do as such in drainage ditches and sediments from Florida and the San Francisco bay. PCNs have also been identified in birds of prey in Britain and the Netherlands.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Contributed by Indiana University
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Molecular Structure of 1-Azanaphthalene
Molecular Structure of 1-Azanaphthalene
Rating

Most commonly called quinoline, this compound is naturally found in coal tar. It was first extracted in 1834 by German chemist F. Runge and is now used as a flavoring agent, preservative, disinfectant and solvent. It can also be used to make fungicides, dyes, rubber chemicals, and drugs (especially anti-malarial medicines). It is one of several compounds that add to the bitterness in coffee. Although it is safe in our food, it is highly toxic in its vapor form. If inhaled, acute exposure can irritate respiratory tract and cause headaches, nausea, or a coma.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Other
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Molecular Structure of 2,2',6,6'-Tetrachlorobiphenyl
Molecular Structure of 2,2',6,6'-Tetrachlorobiphenyl
Rating

Polychlorinated biphenyls (PCBs) are semivolatile organic compounds used predominantly as dielectric fluids in capacitors and transformers. Most applications used oily or waxy mixtures of different PCBs that differ from each other in the number and location of chlorine atoms around the aromatic carbon rings. More than 1.5 billion pounds of PCBs were manufactured in the United States (mostly by Monsanto) before their production was cancelled in 1977. Studies suggest that some PCBs interfere with mammal and bird reproduction, and may disturb development or cause cancer in humans. Despite efforts to ban the use and reduce the emissions of PCBs, their disappearance from the environment is either slow or nonexistent. PCBs bioaccumulate and have a tendency to travel to distant places through the air as vapors or on dust particles. In fact, surprisingly large concentrations of PCBs are found in places where they were never used. For example, the animals and people living in the Arctic have high body burdens of PCBs due to the process of global distillation that has brought PCBs from the lower latitudes of North America, Europe, and Asia.

Subject:
Life Science
Ecology
Forestry and Agriculture
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 2,2'-Dichlorobiphenyl
Molecular Structure of 2,2'-Dichlorobiphenyl
Rating

Polychlorinated biphenyls (PCBs) are semivolatile organic compounds used predominantly as dielectric fluids in capacitors and transformers. Most applications used oily or waxy mixtures of different PCBs that differ from each other in the number and location of chlorine atoms around the aromatic carbon rings. More than 1.5 billion pounds of PCBs were manufactured in the United States (mostly by Monsanto) before their production was cancelled in 1977. Studies suggest that some PCBs interfere with mammal and bird reproduction, and may disturb development or cause cancer in humans. Despite efforts to ban the use and reduce the emissions of PCBs, their disappearance from the environment is either slow or nonexistent. PCBs bioaccumulate and have a tendency to travel to distant places through the air as vapors or on dust particles. In fact, surprisingly large concentrations of PCBs are found in places where they were never used. For example, the animals and people living in the Arctic have high body burdens of PCBs due to the process of global distillation that has brought PCBs from the lower latitudes of North America, Europe, and Asia. 2,2'-dichlorobiphenyl contains a chlorine atom in the ortho-position of each aromatic ring. It is one of the smaller PCBs, meaning that it is more volatile and prone to atmospheric transport. However, having only two chlorines, it is also more reactive.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Contributed by Indiana University
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Molecular Structure of 2,3,7,8-Tetrachloro-dibenzofuran
Molecular Structure of 2,3,7,8-Tetrachloro-dibenzofuran
Rating

Chlorinated dioxins and furans are emitted into the atmosphere from the burning of municipal and chemical wastes (e.g., PCBs) and sometimes formed as byproducts during the manufacturing of chlorinated aromatic compounds. 2,3,7,8-tetrachlorodibenzofuran is highly carcinogenic (causes cancer) and is related to the most infamous dioxin, 2,3,7,8-tetrachlorodibenzo-p-dioxin. Both are often found together in a wide variety of environments all across the planet. Its extreme toxicity, persistence, and ability to spread to remote regions has earned it a place on the United Nation's "Dirty Dozen" list of persistent organic pollutants.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 2,3,7,8-Tetrachloro-dibenzo-p-dioxin
Molecular Structure of 2,3,7,8-Tetrachloro-dibenzo-p-dioxin
Rating

The chemical, 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), was first synthesized and characterized in 1957. In the pure form, this compound is white and crystalline. This compound is a known carcinogen, teratogen, and mutagen. In addition, this dioxin causes a skin condition called chloracne. TCDD gained noteriety when it was found to be a contaminant in the herbicide, Agent Orange, used in the Vietnam War. As a result, Agent Orange was banned by FDA.

Subject:
Life Science
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 2,4-D
Molecular Structure of 2,4-D
Rating

The first successfully developed herbicide, 2,4-D, is a member of the phenoxy family of herbicides. Today, it is the third most widely used herbicide in North America and it is an active ingredient in over 1500 pesticide products. Its predominant uses are in the field of agriculture, specifically on wheat and small grains, corn, rice, sugar-cane, low-till soybeans, pasture, and rangeland. In addition, it is also used in non-crop areas, such as on roadsides, forestry, lawn and turf care, and on aquatic weeds. One of the short-term effects of inhalation or oral exposure to 2,4-D is neuro-toxicity. Symptoms could include stiffness of the arms and legs, lethargy, anorexia, and coma in humans. It could lead to irritation of the gastrointestinal tract thus causing nausea, vomiting, and diarrhea. Dermal contact leads to skin rash or dermatitis in humans.

Subject:
Ecology
Forestry and Agriculture
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 2-Acetylaminofluorene
Molecular Structure of 2-Acetylaminofluorene
Rating

2-Acetylaminofluorene is used by scientists to study the carcinogenicity and mutagenicity of aromatic amines and as a positive control in the study of liver enzymes. 2-Acetylaminofluorene was intended for use as a pesticide but was never marketed because of its carcinogenicity in experimental animals.2-Acetylaminofluorene is reasonably anticipated to be a human carcinogen based on sufficient evidence of carcinogenicity in experimental animals. The EPA has not classified 2-acetylaminofluorene for carcinogenicity. Causes are reduced functioning of liver, kidneys, bladder, and pancreas. 2-Acetylaminofluorene occurs as light tan crystalline needles. It is insoluble in water and soluble in alcohols, glycols, ether, acetic acid, and fat solvents. 2-Acetylaminofluorene is available as a grade that is 95 to 98% pure. When heated to decomposition, it emits toxic fumes of nitrogen oxides (NOx).

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
Molecular Structure of 3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
Rating

3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one is a flavoring agent for maple and caramel odors. It is a fat soluble molecule that is found in tobacco smoke. Compared to other compounds that give food a caramel or maple odor, 3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one has a more burnt quality.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Other
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Molecular Structure of 3-Ethyl-2-hydroxy-5-methylcyclopent-2-en-one
Molecular Structure of 3-Ethyl-2-hydroxy-5-methylcyclopent-2-en-one
Rating

3-Ethyl-2-hydroxy-5-methylcyclopent-2-en-1-one is a molecule in the caramel and maple flavoring category that is described as more burnt. The odor is very strong, burnt, caramel and maple. It has only been accounted for in tobacco and tobacco smoke.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Other
MoreLess
Molecular Structure of 4,4'-Dichlorobiphenyl
Molecular Structure of 4,4'-Dichlorobiphenyl
Rating

Polychlorinated biphenyls (PCBs) are semivolatile organic compounds used predominantly as dielectric fluids in capacitors and transformers. Most applications used oily or waxy mixtures of different PCBs that differ from each other in the number and location of chlorine atoms around the aromatic carbon rings. More than 1.5 billion pounds of PCBs were manufactured in the United States (mostly by Monsanto) before their production was cancelled in 1977. Studies suggest that some PCBs interfere with mammal and bird reproduction, and may disturb development or cause cancer in humans. Despite efforts to ban the use and reduce the emissions of PCBs, their disappearance from the environment is either slow or nonexistent. PCBs bioaccumulate and have a tendency to travel to distant places through the air as vapors or on dust particles. In fact, surprisingly large concentrations of PCBs are found in places where they were never used. For example, the animals and people living in the Arctic have high body burdens of PCBs due to the process of global distillation that has brought PCBs from the lower latitudes of North America, Europe, and Asia. 4,4'-dichlorobiphenyl contains a chlorine atom in the para-position of each aromatic ring (carbon directly opposite of the ring linkage). It is one of the smaller PCBs, meaning that it is more volatile and prone to atmospheric transport. However, having only two chlorines, it is also more reactive.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
MoreLess
Molecular Structure of 5-Fluorouracil
Molecular Structure of 5-Fluorouracil
Rating

5-Fluorouracil has been used for several decades and is one of the oldest currently used chemotherapy drugs. Two popular forms in use today are Adrucil, an intravenous form, and Efudex, in a skin cream form. 5-Fluorouracil is an antieoplastic antimetabolite, which works by inhibiting the growth of cancer cells by interfering with the production of DNA and RNA by blocking the synthesis of nucleic acids. Unfortunately, it interferes with healthy cells and is an immunosuppressant. The drug is administered by injection, infusion, orally or as a cream to treat colon, rectum, breast, stomach, skin and pancreas cancer. Common side-effects include: reduced red blood cell count, hair loss, loss of appetite, weight loss, headache, and dry and darkening of the skin.

Subject:
Life Science
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 6-Mercaptopurine
Molecular Structure of 6-Mercaptopurine
Rating

Gertrude B. Elion invented 6-mercaptopurine (6MP) in 1954 as a leukemia-fighting drug while she was working on antagonists of nucleic acid building blocks. 6MP is converted to thioinosinic acid by the enzyme hypoxanthine-guanine phosphoribosyltransferase, thus inhibiting RNA synthesis. Mercaptopurine is a drug that is used to treat certain types of cancer and leukemia. There are many side effects to this drug such as reduction of bone marrow, liver function, ulcers, and diarrhea.

Subject:
Life Science
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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Molecular Structure of 9-BBN
Molecular Structure of 9-BBN
Rating

9-Borobicyclo[3.3.1]-nonane (9-BBN) is a solid material that reacts readily with water to form a borinic acid and hydrogen. It is extremely susceptible to air oxidation and may spontaneously combust and therefore is handled in solutions. However, it has limited solubility in hydrocarbons, ethers, and chlorinated hydrocarbons. 9-BBN is mainly used for regioselective hydroboration reactions and also valuable in selected functional group reductions. It is an excellent reagent for the preparation of boron containing polymers for polymer derivatization. It is also used as a mild reducing agent for ketones and aldehydes.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Contributed by Indiana University
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Molecular Structure of ATP
Molecular Structure of ATP
Rating

In plant cells, ATP is produced in the cristae of mitochondria and chloroplasts. Christae are the multiply-folded inner membranes of a cell's mitochondrion, which are finger-like projections. The walls of the cristae are the site of the cell's energy production (it is where ATP is generated). Chloroplasts are made up of stacks of thylakoid disks that contain chlorophyll. Production of ATP molecules from sunlight takes place on thylakoid disks. The mechanism of ATP synthesis is the same in both mitochondria and chloroplasts. An important role of ATP as a plant molecule is to provide energy for biosynthesis. Interestingly enough, this chemical energy can also be converted into light energy in the reaction catalyzed by luciferase. Each molecule of ATP consumed in the reaction produces one photon of light.

Subject:
Chemistry
Physics
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained from the Protein Data Bank
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Molecular Structure of AZT
Molecular Structure of AZT
Rating

AZT, or azidothymidine, was first developed by Jerome Horowitz in 1964. It was initially not designed as a drug to combat HIV, but rather, for the National Cancer Institute as cancer chemotherapy. AZT was discovered from a herring and salmon sperm extract. Its activity was not initially described until 1985, and it soon became the first anti-HIV drug approved for use in the United States. Azidothymidine is a nucleoside analogue which acts as a reverse transcriptase inhibitor. It blocks the replication of the genetic material necessary for a cell to divide. AZT is used as an anti-HIV drug due to its anti-viral qualities and ability to prevent cellular division.

Subject:
Chemistry
Material Type:
Data Set
Interactive
Provider:
Indiana University Molecular Structure Center
Provider Set:
Reciprocal Net: A Distributed Crystallography Network for Researchers, Students, and the General Public
Author:
Common molecules
Obtained courtesy of the Cambridge Structural Database
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