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58917-67-2

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Basic Information
CAS No.: 58917-67-2
Name: +-7R,8T-DIHYDROXY-9T,-10T-EPOXY-7,8,9,10-TETRAHYDROBENZO(A.
Article Data: 5
Molecular Structure:
Molecular Structure of 58917-67-2 (+-7R,8T-DIHYDROXY-9T,-10T-EPOXY-7,8,9,10-TETRAHYDROBENZO(A.)
Formula: C20H14 O3
Molecular Weight: 302.329
Synonyms: Benzo[10,11]chryseno[3,4-b]oxirene-7,8-diol,7,8,8a,9a-tetrahydro-, (7a,8b,8aa,9aa)-;Benzo(a)pyrene diolepoxide I;7r,8t-Dihydroxy-9t,10t-oxy-7,8,9,10-tetrahydrobenzo[a]pyrene;7a,8b-Dihydroxy-9b,10b-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene;BPDE;BPDE 2;anti-(?à)-Benzo[a]pyrene-trans-7,8-dihydrodiol-9,10-epoxide;anti-Benzo[a]pyrene-7,8-diol-9,10-epoxide;r-7,t-8-Dihydroxy-t-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene;rel-(7R,8S,8aS,9aR)-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol;trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene;
Density: 1.569g/cm3
Boiling Point: 594.2°C at 760 mmHg
Flash Point: 313.2°C
Safety: Mutation data reported. When heated to decomposition it emits acrid smoke and fumes.
PSA: 52.99000
LogP: 3.43180
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Chemistry

Chemistry informtion about Benzo(A)Pyrene Diol Epoxide Anti(CAS NO.58917-67-2) is:
Synonyms: +-7r,8t-Dihydroxy-9t,-10t-Epoxy-7,8,9,10-Tetrahydrobenzo(A. ; (+-)-7r,8t-Dihydroxy-9t,107-Epoxy-7,8,9,10-Tetrahydrobenzo(A)Pyrene ; Benzo[A]Pyrene-Diol-Epoxide-1
Molecular Weight: 302.32336 [g/mol]
Molecular Formula: C20H14O3
XLogP3-AA: 2.9
H-Bond Donor: 2
H-Bond Acceptor: 3 
Density: 1.569 g/cm3
Flash Point: 313.2 °C
Enthalpy of Vaporization: 93.16 kJ/mol
Boiling Point: 594.2 °C at 760 mmHg
Vapour Pressure: 5.73E-15 mmHg at 25°C
Following is the molecular structure of Benzo(A)Pyrene Diol Epoxide Anti(CAS NO.58917-67-2) is:

Toxicity Data With Reference

1.    

mmo-sat 200 pmol/plate

     MUREAV    Mutation Research. 125 (1984),95.
2.    

dnd-hmn:fbr 1 µmol/L

     ENMUDM    Environmental Mutagenesis. 7 (1985),267.
3.    

dns-hmn:fbr 1500 nmol/L

     BBACAQ    Biochimica et Biophysica Acta. 824 (1985),146.
4.    

msc-hmn:fbr 200 nmol/L

     MUREAV    Mutation Research. 125 (1984),95.
5.    

dnd-ham:ovr 1 mg/L

     MUREAV    Mutation Research. 129 (1984),365.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental tumorigenic data reported. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

Descriptors Computed from Structure about Benzo(A)Pyrene Diol Epoxide Anti(CAS NO.58917-67-2) is:
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2
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