HEXACHLOROPHENE

Search structure
Trade Names:
Synonyms:
Status: Approved (1949)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: D08AE01
UNII: IWW5FV6NK2

Structure
InChI Key ACGUYXCXAPNIKK-UHFFFAOYSA-N
Smile Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChI
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H6Cl6O2
Molecular Weight 406.91
AlogP 6.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.46
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- 1313.3 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 1226.5 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 5 Cytochrome P450 family 5A Cytochrome P450 5A1
- 3087 - - -
Enzyme Hydrolase
- 1600 - - 10.71
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 196 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 87.6 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 3318.8 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 2432.5 - - -
Enzyme Kinase
202 196 - - -
Enzyme Oxidoreductase
- 644.3 - - -
Enzyme Phosphodiesterase
- 11000 - - -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C2 family
- 3733.58 - - -
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- 57990 - - -
Enzyme Transferase
- 51000 - - 22.43-29.72
Enzyme
202 11000 - 5550 22.43-29.72
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -24.85--0.61
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 4139.2 - 1379.7 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neuropeptide Y receptor
9796 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 5496.5 - 1013.5 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 4604.2 - 2411.7 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 1613.8 - 361.1 -
Other cytosolic protein
1725 19200-19500 - - -
Surface antigen
- 7260 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- 2161.56 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
- 98.27 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 4975.3 - 3316.9 -
Transcription factor
19095 2161.56 - 3316.9 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 4349.4 - 2310.6 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 3.11
Transporter Primary active transporter Endoplasmic reticular retrotranslocon family
- 5488 - - -
Unclassified protein
- 9100-9100 - - 96-101

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Immune system disorders
42.86
General disorders and administration site conditions
28.57
Infections and infestations
14.29
Nervous system disorders
14.29

Cross References

Resources Reference
CAS NUMBER 70-30-4
ChEBI 5693
ChEMBL CHEMBL496
DrugBank DB00756
DrugCentral 1364
EPA CompTox DTXSID6020690
FDA SRS IWW5FV6NK2
Human Metabolome Database HMDB14894
Guide to Pharmacology 11069
KEGG C08039
PDB H3P
PharmGKB PA449871
PubChem 3598
SureChEMBL SCHEMBL15579
ZINC ZINC000001530968
CONTENTS