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=CC=CC2=C3C=CC4=C5C(C=CC1=C35)=CC=C4

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

Molecular Formula	C21H14O4S
Molecular Weight	362.398
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

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.	1989-08	2752526

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:14:22 GMT 2025` Edited by `admin` on `Mon Mar 31 22:14:22 GMT 2025`
Record UNII	7BAG9DZK6J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

6-SULFOOXYMETHYLBENZO(A)PYRENE

Systematic Name

English

J852.258H

Preferred Name

English

BENZO(PQR)TETRAPHEN-6-YLMETHYL HYDROGEN SULFATE

Systematic Name

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 Mon Mar 31 22:14:22 GMT 2025 , Edited by admin on Mon Mar 31 22:14:22 GMT 2025

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CAS

71839-05-9

Created by admin on Mon Mar 31 22:14:22 GMT 2025 , Edited by admin on Mon Mar 31 22:14:22 GMT 2025

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EPA CompTox

DTXSID70222116

Created by admin on Mon Mar 31 22:14:22 GMT 2025 , Edited by admin on Mon Mar 31 22:14:22 GMT 2025

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PUBCHEM

50026

Created by admin on Mon Mar 31 22:14:22 GMT 2025 , Edited by admin on Mon Mar 31 22:14:22 GMT 2025

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Related Record Type Details


					9L76EWQ6Q3

6-(HYDROXYMETHYL)BENZO(A)PYRENE

PARENT -> METABOLITE

Amount: