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130965-73-0 | 1-Pyrenemethanol, 1-(hydrogen sulfate)
CAS No: 130965-73-0 Catalog No: AG000V71 MDL No:
Product Description
Catalog Number:
AG000V71
Chemical Name:
1-Pyrenemethanol, 1-(hydrogen sulfate)
CAS Number:
130965-73-0
Molecular Formula:
C17H12O4S
Molecular Weight:
312.3398
IUPAC Name:
pyren-1-ylmethyl hydrogen sulfate
InChI:
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)
InChI Key:
JEHJDOIFMGNIQI-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1
UNII:
UYC2177X5N
Properties
Complexity:
511
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.046g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.339g/mol
Monoisotopic Mass:
312.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Determination of sulfotransferase forms involved in the metabolic activation of the genotoxicant 1-hydroxymethylpyrene using bacterially expressed enzymes and genetically modified mouse models. | Chemical research in toxicology 20140616 |
| Probenecid, an inhibitor of transmembrane organic anion transporters, alters tissue distribution of DNA adducts in 1-hydroxymethylpyrene-treated rats. | Toxicology 20090728 |
| Time course of hepatic 1-methylpyrene DNA adducts in rats determined by isotope dilution LC-MS/MS and 32P-postlabeling. | Chemical research in toxicology 20081001 |
| Uptake of chemically reactive, DNA-damaging sulfuric acid esters into renal cells by human organic anion transporters. | Journal of the American Society of Nephrology : JASN 20060501 |
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