TRICLOCARBAN

Search structure
Synonyms:
TCC
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
UNII: BGG1Y1ED0Y

Structure
InChI Key ICUTUKXCWQYESQ-UHFFFAOYSA-N
Smile O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChI
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Cl3N2O
Molecular Weight 315.59
AlogP 5.29
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 41.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 220 - - 35
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 13 - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 48347
ChEMBL CHEMBL1076347
DrugBank DB11155
DrugCentral 3630
EPA CompTox DTXSID4026214
FDA SRS BGG1Y1ED0Y
PDB 9EG
PubChem 7547
SureChEMBL SCHEMBL68658
ZINC ZINC000000121480
CONTENTS