Basic information
- CAS
58917-67-2- Standard SMILES
O[C@@H]1[C@@H]2O[C@@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O- InChIKey
DQEPMTIXHXSFOR-WCIQWLHISA-N- Molecular formula
- C20H14O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.0942943
Names & identifiers
- Preferred name
- (3R,5S,6S,7R)-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
- IUPAC
- (3R,5S,6S,7R)-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
- Diolepoxide 2
- Molecular formula
- C20H14O3
- Molecular weight
- 302.32
Names & synonyms
(3R,5S,6S,7R)-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(3R,5S,6S,7R)-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-diolRefChem:401129999-869-5(+)-anti-bpde58917-67-2Benzo[a]pyrene Diol Epoxide63323-31-9RZT81YA9NWBenzo(a)pyrene-7,8-diol-9,10-epoxide, 7R-antiL0951YSJ5EBenzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide, anti-(+)-
Show more names
Diolepoxide 2(+)-(R,S,S,R)-Benzo[a]pyrene diol epoxide(7R,8S,9S,10R)-7,8,9,10-Tetrahydro-7,8-dihydroxy-9,10-epoxybenzo[a]pyrene(7R,8S,8aS,9aR)-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diolBenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7R,8S,8aS,9aR)-
trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydrobenzo(a)pyreneBenzo(a)pyrene diol epoxideBenzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7R,8S,8aS,9aR)-rel-(+)-7alpha,8beta-Dihydroxy-9alpha,10alpha-epoxy-7,8,9,10-tetrahydrobenzo(a)pyreneanti-BP-diolepoxideCCRIS 977(+)-BPDEBP diol epoxide anti
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
- Melting point
- 227 °C · 227°C (rough estimate)
- Boiling point
- 383.36 °C · 383.36°C (rough estimate)
- Density
- 1.2559 · 1.2559 (rough estimate)
- refractive index
- 1.4618 · 1.4618 (estimate)
- pka
- 13.5 · 13.50±0.40(Predicted)
- FDA UNII
- 81 YA9NW · RZT81YA9NW
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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