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Details

Stereochemistry RACEMIC
Molecular Formula C20H13NO4
Molecular Weight 331.3215
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 9,10-Dihydro-3-nitrobenzo[a]pyrene-9,10-diol, (9R,10R)-rel-

SMILES

O[C@H]1C=CC2=C([C@@H]1O)C3=CC=C4C=CC(=C5C=CC(=C2)C3=C45)[N+]([O-])=O

InChI

InChIKey=DDTKLIBTCCSFGT-OXJNMPFZSA-N
InChI=1S/C20H13NO4/c22-16-8-4-12-9-11-2-5-13-15(21(24)25)7-3-10-1-6-14(18(11)17(10)13)19(12)20(16)23/h1-9,16,20,22-23H/t16-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula C20H13NO4
Molecular Weight 331.3215
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:39:41 GMT 2023
Edited
by admin
on Sat Dec 16 08:39:41 GMT 2023
Record UNII
A82Z59WPM4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
9,10-Dihydro-3-nitrobenzo[a]pyrene-9,10-diol, (9R,10R)-rel-
Systematic Name English
Benzo[a]pyrene-9,10-diol, 9,10-dihydro-3-nitro-, trans-
Systematic Name English
rel-(9R,10R)-9,10-Dihydro-3-nitrobenzo[a]pyrene-9,10-diol
Systematic Name English
BENZO(A)PYRENE-9,10-DIOL, 9,10-DIHYDRO-3-NITRO-, (9R,10R)-REL-
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID80913422
Created by admin on Sat Dec 16 08:39:41 GMT 2023 , Edited by admin on Sat Dec 16 08:39:41 GMT 2023
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FDA UNII
A82Z59WPM4
Created by admin on Sat Dec 16 08:39:41 GMT 2023 , Edited by admin on Sat Dec 16 08:39:41 GMT 2023
PRIMARY
CAS
98151-91-8
Created by admin on Sat Dec 16 08:39:41 GMT 2023 , Edited by admin on Sat Dec 16 08:39:41 GMT 2023
PRIMARY
PUBCHEM
119566
Created by admin on Sat Dec 16 08:39:41 GMT 2023 , Edited by admin on Sat Dec 16 08:39:41 GMT 2023
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