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16281-39-3 | 1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-
CAS No: 16281-39-3 Catalog No: AG001TFS MDL No:
Product Description
Catalog Number:
AG001TFS
Chemical Name:
1H-2-Benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-
CAS Number:
16281-39-3
Molecular Formula:
C11H9ClO5
Molecular Weight:
256.6392
IUPAC Name:
5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
InChI:
InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)
InChI Key:
OSFWJKYWJMZKSM-UHFFFAOYSA-N
SMILES:
CC1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)O
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.014g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.638g/mol
Monoisotopic Mass:
256.014g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Ochratoxin A activates neutrophils and kills these cells through necrosis, an effect eliminated through its conversion into ochratoxin α. | Toxicology 20160810 |
| Ochratoxin A and its metabolite ochratoxin alpha in urine and assessment of the exposure of inhabitants of Lleida, Spain. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20110601 |
| Quantitative determination of mycotoxins in urine by LC-MS/MS. | Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment 20101201 |
| Chemical, physical and biological approaches to prevent ochratoxin induced toxicoses in humans and animals. | Toxins 20100701 |
| Ochratoxin A in ruminants−A review on its degradation by gut microbes and effects on animals. | Toxins 20100401 |
| Synthesis of pyran and pyranone natural products. | Molecules (Basel, Switzerland) 20040531 |
| Effect of feeding regime on the metabolism of ochratoxin A during the in vitro incubation in buffered rumen fluid from cows. | Archiv fur Tierernahrung 20010101 |
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