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Details

Stereochemistry ACHIRAL
Molecular Formula C17H12O4S
Molecular Weight 312.34
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-SULFOOXYMETHYLPYRENE

SMILES

OS(=O)(=O)OCC1=CC=C2C=CC3=C4C(C=CC1=C24)=CC=C3

InChI

InChIKey=JEHJDOIFMGNIQI-UHFFFAOYSA-N
InChI=1S/C17H12O4S/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H,18,19,20)

HIDE SMILES / InChI

Molecular Formula C17H12O4S
Molecular Weight 312.34
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Determination of sulfotransferase forms involved in the metabolic activation of the genotoxicant 1-hydroxymethylpyrene using bacterially expressed enzymes and genetically modified mouse models.
2014-06-16
Probenecid, an inhibitor of transmembrane organic anion transporters, alters tissue distribution of DNA adducts in 1-hydroxymethylpyrene-treated rats.
2009-07-28
Time course of hepatic 1-methylpyrene DNA adducts in rats determined by isotope dilution LC-MS/MS and 32P-postlabeling.
2008-10
Uptake of chemically reactive, DNA-damaging sulfuric acid esters into renal cells by human organic anion transporters.
2006-05
Substance Class Chemical
Created
by admin
on Mon Mar 31 22:00:50 GMT 2025
Edited
by admin
on Mon Mar 31 22:00:50 GMT 2025
Record UNII
UYC2177X5N
Record Status Validated (UNII)
Record Version
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Name Type Language
1-HYDROXYMETHYLPYRENE SULFATE
Preferred Name English
1-SULFOOXYMETHYLPYRENE
Systematic Name English
1-PYRENEMETHANOL, 1-(HYDROGEN SULFATE)
Systematic Name English
Code System Code Type Description
CAS
130965-73-0
Created by admin on Mon Mar 31 22:00:50 GMT 2025 , Edited by admin on Mon Mar 31 22:00:50 GMT 2025
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FDA UNII
UYC2177X5N
Created by admin on Mon Mar 31 22:00:50 GMT 2025 , Edited by admin on Mon Mar 31 22:00:50 GMT 2025
PRIMARY
EPA CompTox
DTXSID00156819
Created by admin on Mon Mar 31 22:00:50 GMT 2025 , Edited by admin on Mon Mar 31 22:00:50 GMT 2025
PRIMARY
PUBCHEM
131320
Created by admin on Mon Mar 31 22:00:50 GMT 2025 , Edited by admin on Mon Mar 31 22:00:50 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE