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
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey
RFFLAFLAYFXFSW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7239
ChEBI ID
CHEMBL35290
CAS Number
95-50-1
UNII
6PJ93I88XL
DrugBank ID
DB13963
INTEDE ID
DR0005
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.