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14401-61-7 | Phenol, 2,4,5-tribromo-
CAS No: 14401-61-7 Catalog No: AG001ISP MDL No:
Product Description
Catalog Number:
AG001ISP
Chemical Name:
Phenol, 2,4,5-tribromo-
CAS Number:
14401-61-7
Molecular Formula:
C6H3Br3O
Molecular Weight:
330.7994
IUPAC Name:
2,4,5-tribromophenol
InChI:
InChI=1S/C6H3Br3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
InChI Key:
XPUSKKJATQFMBF-UHFFFAOYSA-N
SMILES:
Brc1cc(Br)c(cc1O)Br
Properties
Complexity:
120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.771g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.801g/mol
Monoisotopic Mass:
327.773g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Oxidative metabolism of BDE-99 by human liver microsomes: predominant role of CYP2B6. | Toxicological sciences : an official journal of the Society of Toxicology 20121001 |
| Validation of a novel in vitro assay using ultra performance liquid chromatography-mass spectrometry (UPLC/MS) to detect and quantify hydroxylated metabolites of BDE-99 in rat liver microsomes. | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20100601 |
| Human liver microsome-mediated metabolism of brominated diphenyl ethers 47, 99, and 153 and identification of their major metabolites. | Chemical research in toxicology 20091101 |
| Metabolism of polybrominated diphenyl ethers (PBDEs) by human hepatocytes in vitro. | Environmental health perspectives 20090201 |
| Hydroxylated metabolites of polybrominated diphenyl ethers in human blood samples from the United States. | Environmental health perspectives 20090101 |
| Metabolism and disposition of 2,2',4,4',5-pentabromodiphenyl ether (BDE99) following a single or repeated administration to rats or mice. | Xenobiotica; the fate of foreign compounds in biological systems 20060601 |
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