Basic information
- CAS
13345-25-0- Standard SMILES
OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O- InChIKey
YDXRLMMGARHIIC-UHFFFAOYSA-N- Molecular formula
- C20H14O2
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.09937969
Overview
Benzo[a]pyrene-7,8-diol is a member of pyrenes.
Names & identifiers
- Preferred name
- Benzo(a)pyrene-7,8-dihydrodiol
- IUPAC
- 7,8-dihydrobenzo[a]pyrene-7,8-diol
- English name
- benzo(a)pyrene 7,8-dihydrodiol
- Molecular formula
- C20H14O2
- Molecular weight
- 286.32
Names & synonyms
13345-25-0Benzo(a)pyrene 7,8-dihydrodiolBenzo(a)pyrene-7,8-dihydrodiol7,8-dihydrobenzo[a]pyrene-7,8-diol7,8-dihydro 7,8-dihydroxybenzo(a)pyrene7,8-dihydroxy-7,8-dihydrobenzo(a)pyreneBenzo[a]pyrene-7,8-dihydrodiol7,8-dihydrobenzo(a)pyrene-7,8-diolBP-7,8 diolbenzopyrene-7,8-dihydrodiol7,8-dihydro-7,8-dihydroxybenzopyreneRefChem:118166
Show more names
B[a]P-7,8-diolBenzopyrene Related Compound 11BENZO[A]PYRENE-TRANS-7,8-DIHYDRODIOLBenzo[a]pyrene-7,8-diol, 7,8-dihydro-7,8-DIHDYROXY-7,8-DIHYDROBENZO(A)PYRENE
7,8-Dihydrobenzo[pqr]tetraphene-7,8-diolBP-7,8-dihydrodiol7,8-Diol-benzo(a)pyreneBenzo(a)pyrene 7,8-diolCCRIS 789DTXSID70928121Benzo(a)pyrene-7,8-dihydrodiol, (E)-BENZO(a)PYRENE, 7,8-DIHYDRO-7,8-DIHYDROXY-, (E)-
Database identifiers
- CAS
13345-25-0
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 472
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 553.3 · 553.3±50.0 °C(Predicted)
- Density
- 1.46 · 1.460±0.06 g/cm3(Predicted)
- pka
- 13.34 · 13.34±0.40(Predicted)
- Toxicity
- 8 mmol/L · mma-sat 8 mmol/L CALEDQ 24,281,84
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mma-sat 8 mmol/L CALEDQ 24,281,84
Chemistry & industry
Pharmacology
Metabolism/Metabolites7,8-Dihydrobenzo[a]pyrene-7,8-diol has known human metabolites that include Benzo(a)pyrene diol epoxide.
Cellular LocationsMembrane
Suppliers5 total
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
BOC Sciences16314854226 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
Additional notes
DefinitionChEBI: Benzo[a]pyrene-7,8-diol is a member of pyrenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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