Structure

InChI Key QAIPRVGONGVQAS-DUXPYHPUSA-N
Smiles O=C(O)/C=C/c1ccc(O)c(O)c1
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O4
Molecular Weight 180.16
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 77.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aspergillus flavus
- - - - 16
Aspergillus niger
- - - - 35
Cavia porcellus
- - - - 22.7
Cricetulus griseus
- - - - 69.6-94
Electrophorus electricus
- - - - 2.2
Equus caballus
- - - - 0.67
Gibberella zeae
- - - - 63
Gloeobacter violaceus
- - - - 15-93.76
Glycine max
- - - - 36.2-600
Homo sapiens
- 2-238.91 - - 0-84
Human immunodeficiency virus
- - - - 0
Human immunodeficiency virus 1
- - - - 0
Malassezia globosa
- - - 600 -
Mus musculus
- 190-190 - - 15-44.2
Ovis aries
- - - - 16
Pseudomonas aeruginosa
- - - - 26
Pseudomonas aeruginosa PA14
- - - - 10
Rattus norvegicus
- 92.82 - - 5-58.3
Saccharomyces cerevisiae
- - - - 10.2
Sus scrofa
- - - - 13

Cross References

Resources Reference
ChEBI 16433
ChEMBL CHEMBL145
DrugBank DB01880
FDA SRS U2S3A33KVM
Guide to Pharmacology 5155
KEGG C01481
PDB DHC
PubChem 689043
SureChEMBL SCHEMBL23358
ZINC ZINC000000058172