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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=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34

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
Uptake of chemically reactive, DNA-damaging sulfuric acid esters into renal cells by human organic anion transporters.
2006 May
Time course of hepatic 1-methylpyrene DNA adducts in rats determined by isotope dilution LC-MS/MS and 32P-postlabeling.
2008 Oct
Probenecid, an inhibitor of transmembrane organic anion transporters, alters tissue distribution of DNA adducts in 1-hydroxymethylpyrene-treated rats.
2009 Jul 28
Determination of sulfotransferase forms involved in the metabolic activation of the genotoxicant 1-hydroxymethylpyrene using bacterially expressed enzymes and genetically modified mouse models.
2014 Jun 16
Substance Class Chemical
Created
by admin
on Sat Dec 16 08:20:09 GMT 2023
Edited
by admin
on Sat Dec 16 08:20:09 GMT 2023
Record UNII
UYC2177X5N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-SULFOOXYMETHYLPYRENE
Systematic Name English
1-HYDROXYMETHYLPYRENE SULFATE
Systematic Name English
1-PYRENEMETHANOL, 1-(HYDROGEN SULFATE)
Systematic Name English
Code System Code Type Description
CAS
130965-73-0
Created by admin on Sat Dec 16 08:20:09 GMT 2023 , Edited by admin on Sat Dec 16 08:20:09 GMT 2023
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FDA UNII
UYC2177X5N
Created by admin on Sat Dec 16 08:20:09 GMT 2023 , Edited by admin on Sat Dec 16 08:20:09 GMT 2023
PRIMARY
EPA CompTox
DTXSID00156819
Created by admin on Sat Dec 16 08:20:09 GMT 2023 , Edited by admin on Sat Dec 16 08:20:09 GMT 2023
PRIMARY
PUBCHEM
131320
Created by admin on Sat Dec 16 08:20:09 GMT 2023 , Edited by admin on Sat Dec 16 08:20:09 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE