Basic information
- CAS
55097-80-8- Standard SMILES
OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45- InChIKey
DQEPMTIXHXSFOR-UHFFFAOYSA-N- Molecular formula
- C20H14O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.0942943
Overview
Benzo[a]pyrene diol epoxide I is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.
Names & identifiers
- Preferred name
- Benzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide
- IUPAC
- 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
- English name
- 7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide
- Molecular formula
- C20H14O3
- Molecular weight
- 302.32
Names & synonyms
55097-80-87,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxideAnti BaPDEAnti-BaPDEBenzo(a)pyrene 7,8-dihydrodiol 9,10-epoxide5Z16Y5VG9Y7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyrene7,8,9,10-Tetrahydro-7,8-dihydroxybenzo(a)pyrene 9,10-epoxide7,8-BaP-9,10-Diol Epoxide7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxideBenzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-Benzo[a]pyrene-7,8-dihydrodiol 9,10-epoxide
Show more names
Benzopyrene Related Compound 107,8,9,10-Tetrahydro-7,8-dihydroxybenzo[a]pyrene 9,10-epoxideBenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-
BENZO(a)PYRENE-7,8-DIHYDRODIOL 9,10-EPOXIDE7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyreneRefChem:3887597,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diolBPDEBenzo(a)pyrene diol epoxideBenzo(a)pyrene diolepoxide IBenzopyrene Impurity 2
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 507
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Physicochemical properties
- Boiling point
- 594.2 · 594.2±50.0 °C(Predicted)
- Density
- 1.569 · 1.569
- pka
- 13.5 · 13.50±0.40(Predicted)
- InChI
- InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H
- InChIKey
- DQEPMTIXHXSFOR-UHFFFAOYSA-N
- SMILES
- O1C2C3=C(C(O)C(O)C12)C=C1C=CC2=C4C1=C3C=CC4=CC=C2
- FDA UNII
- 5 Z16Y5VG9Y · 5Z16Y5VG9Y
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Chemistry & industry
Pharmacology
Metabolism/MetabolitesBenzo(a)pyrene diol epoxide is a known human metabolite of 7,8-Dihydrobenzo[a]pyrene-7,8-diol.
MeSH Pharmacological Classification
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
Suppliers11 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
BOC Sciences16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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