Basic information
- CAS
61490-69-5- Standard SMILES
O[C@@H]1[C@@H](O)[C@@H](O)c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O- InChIKey
KWFVZAJQUSRMCC-FYQPLNBISA-N- Molecular formula
- C20H16O4
- Average molar mass
- 320.3 g/mol
- Monoisotopic mass
- 320.10485899
Names & identifiers
- Preferred name
- Tetrol II 2
- IUPAC
- (7R,8S,9S,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
61490-69-5Tetrol II 2Benzo(a)pyrenetetrol II 2Benzo(a)pyrene-7-beta,8-alpha,9-beta,10-beta-tetraol7-alpha,8-beta,9-alpha,10-alpha-Tetrahydroxy-7,8,9,10-tetrahydrobenzo(a)pyreneBENZO(a)PYRENE, 7,8,9,10-TETRAHYDRO-7-beta,8-alpha,9-beta,10-beta-TETRAHYDROXY-Benzo(a)pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-, (7-alpha,8-beta,9-alpha,10-alpha)-RefChem:384323Benzo(a)pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-, (7-alpha,8-beta,9-alpha,10-alpha)-(9CI)(7R,8S,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol(7a,8b,9a,10a)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol (>80%)(7alpha,8beta,9alpha,10alpha)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol (>90per cent)
Show more names
(7α,8β,9α,10α)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol"(7a,8,9a,10a)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol"(7α,8β,9α,10α)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol (>(7α,8β,9α,10α)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol (>90%)Benzo[a]pyrene-7,8,9,10-tetrol, 7,8,9,10-tetrahydro-, (7R,8S,9S,10S)-rel-(7α,8β,9α,10α)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol, CAS 61490-69-5
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
- 195 °C · >195°C (dec.)
- 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)
- form
- Solid
- pka
- 13.26 · 13.26±0.70(Predicted)
- color
- Off-White to Pale Tan
Chemistry & industry
Applications
Uses(7α,8β,9α,10α)-7,8,9,10-Tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol, is an environmental pollutant and carcinogen in humans and rodents, used in metabolic studies.
Suppliers4 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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