Details of the Drug

General Information of Drug (ID: DMY40UB)

Drug Name
Chloroben
Synonyms
Chloroden; Cloroben; Benzene, 1,2-dichloro-; Benzene, dichloro-; Benzene, o-dichloro-; Dichlorobenzene, o-; Dichlorobenzene, ortho, liquid; 2-Dichlorobenzene; Dilantin DB; Dilatin DB; Dizene; Dowtherm E; Orthodichlorobenzene; Orthodichlorobenzol; Special termite fluid; Termitkil; o-Dichlor benzol; o-Dichlorbenzene; o-Dichlorbenzol; o-Dichlorobenzene; o-Dichlorobenzol; ortho-Dichlorobenzene; 1,2-DICHLOROBENZENE; 1,2-Dichlorbenzene; 95-50-1; CCRIS 1360; Caswell No. 301; NCI-C54944; NSC 60644; ODCB; UNII-6PJ93I88XL; o-DCB
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 147
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C6H4Cl2
IUPAC Name
1,2-dichlorobenzene
Canonical SMILES
C1=CC=C(C(=C1)Cl)Cl
InChI
RFFLAFLAYFXFSW-UHFFFAOYSA-N
InChIKey
1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
Cross-matching ID
PubChem CID
7239
ChEBI ID
CHEBI:35290
CAS Number
95-50-1
INTEDE ID
DR0005

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2E1 (CYP2E1)
Main DME 		DEVDYN7 CP2E1_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Biotransformations [2]
Cytochrome P450 1A2 (CYP1A2) OTLLBX48 CP1A2_HUMAN Biotransformations [2]
Glutathione S-transferase P (GSTP1) OTLP0A0Y GSTP1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cytochrome P450 catalyzed oxidation of monochlorobenzene, 1,2- and 1,4-dichlorobenzene in rat, mouse, and human liver microsomes. Chem Biol Interact. 1998 Aug 14;115(1):53-70.
2 Human cytochrome P450 enzyme selectivities in the oxidation of chlorinated benzenes. Toxicol Appl Pharmacol. 1995 May;132(1):44-52.
3 Study on the interaction between the skin detoxifying enzyme glutathione S-transferase and the substances listed in the CE/39/2000 rules with the "skin" annotation, finalized to the biological monitoring of exposed subjects. G Ital Med Lav Ergon. 2007 Jul-Sep;29(3 Suppl):523-6.