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138230-21-4 | 1H-Indole-2-carboxylic acid, 2,6-dihydro-5-hydroxy-6-oxo-, (S)- (9CI)
CAS No: 138230-21-4 Catalog No: AG0018D2 MDL No:
Product Description
Catalog Number:
AG0018D2
Chemical Name:
1H-Indole-2-carboxylic acid, 2,6-dihydro-5-hydroxy-6-oxo-, (S)- (9CI)
CAS Number:
138230-21-4
Molecular Formula:
C9H7NO4
Molecular Weight:
193.1562
IUPAC Name:
5,6-dihydroxy-2H-indole-2-carboxylic acid
InChI:
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,6,11-12H,(H,13,14)
InChI Key:
FTKNNPWNZZDWLM-UHFFFAOYSA-N
SMILES:
OC(=O)[C@@H]1C=C2C(=CC(=O)C(=C2)O)N1
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.038g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
193.158g/mol
Monoisotopic Mass:
193.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| Metabolomic profiling unravels DNA adducts in human breast that are formed from peroxidase mediated activation of estrogens to quinone methides. | PloS one 20130101 |
| Identification of quinone methide metabolites of dauricine in human liver microsomes and in rat bile. | Chemical research in toxicology 20090501 |
| Transcriptional activity of quinone methides derived from the tumor promoter butylated hydroxytoluene in HepG2 cells. | Cancer letters 19980925 |
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