6-SULFOOXYMETHYLBENZO(A)PYRENE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H14O4S
Molecular Weight	362.398
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 6-SULFOOXYMETHYLBENZO(A)PYRENE

Structure Search

SMILES

OS(=O)(=O)OCC1=C2C=CC3=CC=CC4=CC=C(C5=C1C=CC=C5)C2=C34

InChI

InChIKey=WPJPSIKNQCJUCP-UHFFFAOYSA-N

InChI=1S/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)

HIDE SMILES / InChI

Approval Year

PubMed

Title	Date	PubMed
Metabolic activation of the carcinogen 6-hydroxymethylbenzo[a]pyrene: formation of an electrophilic sulfuric acid ester and benzylic DNA adducts in rat liver in vivo and in reactions in vitro.	1989 Aug	2752526

Name

Type

Language

6-SULFOOXYMETHYLBENZO(A)PYRENE

Systematic Name

English

BENZO(PQR)TETRAPHEN-6-YLMETHYL HYDROGEN SULFATE

Systematic Name

English

J852.258H

Code

English

6-SMBP

Common Name

English

SULFURIC ACID (BENZO(A)PYREN-6-YLMETHYL) ESTER

Systematic Name

English

BENZO(A)PYRENE-6-METHANOL, HYDROGEN SULFATE

Systematic Name

English

Code System Code Type Description

FDA UNII

7BAG9DZK6J

Created by admin on Sat Dec 16 08:39:11 GMT 2023 , Edited by admin on Sat Dec 16 08:39:11 GMT 2023

PRIMARY

CAS

71839-05-9

Created by admin on Sat Dec 16 08:39:11 GMT 2023 , Edited by admin on Sat Dec 16 08:39:11 GMT 2023

PRIMARY

EPA CompTox

DTXSID70222116

Created by admin on Sat Dec 16 08:39:11 GMT 2023 , Edited by admin on Sat Dec 16 08:39:11 GMT 2023

PRIMARY

PUBCHEM

50026

Created by admin on Sat Dec 16 08:39:11 GMT 2023 , Edited by admin on Sat Dec 16 08:39:11 GMT 2023

PRIMARY

PARENT (METABOLITE)


					9L76EWQ6Q3

6-(HYDROXYMETHYL)BENZO(A)PYRENE

SUBSTANCE RECORD


					7BAG9DZK6J

6-SULFOOXYMETHYLBENZO(A)PYRENE