Synonyms
Molecule Category Free-form
UNII T1XT53489D
EPA CompTox DTXSID10170900
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VYAKIUWQLHRZGK-UHFFFAOYSA-N
Smiles Oc1ccc(cc1O)C2=CC(=O)c3c(O)c(O)c(O)cc3O2
InChI
InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O7
Molecular Weight 302.24
AlogP 1.93
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 127.45
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- - - - 91.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Avian myeloblastosis virus
- - - - 91.7

Cross References

Resources Reference
CAS NUMBER 18003-33-3
ChEMBL CHEMBL464107
FDA SRS T1XT53489D
SureChEMBL SCHEMBL1155724