Basic information
- CAS
61490-67-3- Standard SMILES
O[C@H]1[C@H](O)[C@@H](O)c2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O- InChIKey
KWFVZAJQUSRMCC-VNTMZGSJSA-N- Molecular formula
- C20H16O4
- Average molar mass
- 320.3 g/mol
- Monoisotopic mass
- 320.10485899
Names & identifiers
- Preferred name
- Benzo(a)pyrenetetrol II 1
- IUPAC
- (7S,8R,9R,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol
- English name
- 7,8,9,10-Tetrahydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
- Molecular formula
- C20H16O4
- Molecular weight
- 320.34
Names & synonyms
Benzo(a)pyrenetetrol II 161490-67-3Benzo[a]pyrenetetrol II 1DTXSID102104567-beta,8-alpha,9-beta,10-alpha-Tetrahydroxy-7,8,9,10-tetrahydrobenzo(a)pyreneBenzo(a)pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-, (7-alpha,8-beta,9-alpha,10-beta)-RefChem:118182DTXCID10132947(7S,8R,9R,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol7,9/8,10-Tetrahydroxytetrahydrobenzo(a)pyreneBenzo[a]pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-,(7R,8S,9S,10R)-rel-(7S,8R,9R,10S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphene-7,8,9,10-tetrol
Show more names
7,9/8,10-Tetrahydroxytetrahydrobenzo[a]pyrener-7,t-8,9,c-10-tetrahydroxy-7,8,9,10-tetrahydrobenzopyrenerel-(7R,8S,9S,10R)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol7beta,8alpha,9beta,10alpha-Tetrahydroxy-7,8,9,10-tetrahydrobenzo[a]pyreneBenzo[a]pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-, (7R,8S,9S,10R)-rel-(+/-)-BENZO[A]PYRENE-R-7,T-8,C-9,T-10-TETRAHYDRO- TETROL (RING-13C6,99%) 100 UG/ML IN MEOH (97% CP)
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Melting point
- 182 · 182-185°C
- Boiling point
- 589.8 · 589.8±50.0 °C(Predicted)
- Density
- 1.628 · 1.628±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 13.26 · 13.26±0.70(Predicted)
- color
- Off-White to Light Beige
Chemistry & industry
Applications
UsesBenzo[a]pyrenetetrol II 1 is an environmental pollutant and carcinogen in humans and rodents, used in metabolic studies.
Suppliers7 total
上海稳同科技有限公司02151600108 13062666369 · [email protected]
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热耳科技（上海）有限公司021-64400900 15800436310 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
青岛腾龙微波科技有限公司0532-83818797 17669478191 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
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Compound notes
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