All Photos(1)

286419

Sigma-Aldrich

Khellin

98%

Synonym(s):
4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
Empirical Formula (Hill Notation):
C14H12O5
CAS Number:
Molecular Weight:
260.24
Beilstein:
263185
EC Number:
MDL number:

assay

98%

bp

180-200 °C/0.05 mmHg (lit.)

mp

150-154 °C (lit.)

SMILES string

COc1c2OC(C)=CC(=O)c2c(OC)c3ccoc13

InChI

1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

InChI key

HSMPDPBYAYSOBC-UHFFFAOYSA-N

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Certificate of Analysis

Certificate of Origin

Denis Fourches et al.
Chemical research in toxicology, 23(1), 171-183 (2009-12-18)
Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug candidates from their chemical structures is critical to help guide experimental drug discovery projects toward safer medicines. In this...

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