Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0005)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 147 Topological Polar Surface Area 0
Heavy Atom Count 8 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 0
Cross-matching ID
PubChem CID
7239
ChEBI ID
CHEBI:35290
CAS Number
95-50-1
Formula
C6H4Cl2
Canonical SMILES
C1=CC=C(C(=C1)Cl)Cl
InChI
1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey
RFFLAFLAYFXFSW-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Chloroben metabolite M1 DM005831
20256138
Oxidation - Oxidationn 1 [3]
Chloroben metabolite M14 DM005844 N. A. Oxidation - Oxidationn 1 [3]
Chloroben metabolite M15 DM005845 N. A. Oxidation - Oxidationn 2 [3]
Chloroben metabolite M2 DM005835
11334
Oxidation - Oxidationn 2 [3]
Chloroben metabolite M4 DM005832 N. A. Oxidation - Oxidationn 2 [3]
Chloroben metabolite M8 DM005833 N. A. Oxidation - Oxidationn 2 [3]
Chloroben metabolite M10 DM005840 N. A. Oxidation - Oxidationn 3 [3]
Chloroben metabolite M16 DM005846 N. A. Oxidation - Oxidationn 3 [3]
Chloroben metabolite M17 DM005847 N. A. Oxidation - Oxidationn 3 [3]
Chloroben metabolite M3 DM005843
67226067
Oxidation - Oxidationn 3 [3]
Chloroben metabolite M5 DM005836 N. A. Oxidation - Oxidationn 3 [3]
Chloroben metabolite M6 DM005837 N. A. Oxidation - Oxidationn 3 [3]
Chloroben metabolite M9 DM005839 N. A. Oxidation - Oxidationn 3 [3]
Chloroben metabolite M11 DM005841
16530
Oxidation - Oxidationn 4 [3]
Chloroben metabolite M18 DM007070 N. A. Oxidation - Oxidationn 4 [3]
Chloroben metabolite M7 DM005838
247148
Oxidation - Oxidationn 4 [3]
⏷ Show the Full List of 16  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006231 Chloroben Chloroben metabolite M1 Oxidation - Oxidationn CYP2E1 [3]
MR006246 Chloroben Chloroben metabolite M14 Oxidation - Oxidationn CYP2E1 [3]
MR006232 Chloroben metabolite M1 Chloroben metabolite M4 Oxidation - Oxidationn CYP2E1 [3]
MR006233 Chloroben metabolite M1 Chloroben metabolite M8 Oxidation - Oxidationn CYP2E1 [3]
MR006235 Chloroben metabolite M1 Chloroben metabolite M2 Oxidation - Oxidationn CYP2E1 [3]
MR006247 Chloroben metabolite M14 Chloroben metabolite M15 Oxidation - Oxidationn CYP2E1 [3]
MR006249 Chloroben metabolite M15 Chloroben metabolite M16 Oxidation - Oxidationn CYP2E1 [3]
MR006250 Chloroben metabolite M15 Chloroben metabolite M17 Oxidation - Oxidationn CYP2E1 [3]
MR006245 Chloroben metabolite M2 Chloroben metabolite M3 Oxidation - Oxidationn CYP2E1 [3]
MR006236 Chloroben metabolite M4 Chloroben metabolite M5 Oxidation - Oxidationn CYP2E1 [3]
MR006237 Chloroben metabolite M4 Chloroben metabolite M6 Oxidation - Oxidationn CYP2E1 [3]
MR006240 Chloroben metabolite M8 Chloroben metabolite M9 Oxidation - Oxidationn CYP2E1 [3]
MR006241 Chloroben metabolite M8 Chloroben metabolite M10 Oxidation - Oxidationn CYP2E1 [3]
MR006243 Chloroben metabolite M10 Chloroben metabolite M11 Oxidation - Oxidationn CYP2E1 [3]
MR006251 Chloroben metabolite M16 Chloroben metabolite M18 Oxidation - Oxidationn CYP2E1 [3]
MR006252 Chloroben metabolite M17 Chloroben metabolite M18 Oxidation - Oxidationn CYP2E1 [3]
MR006238 Chloroben metabolite M5 Chloroben metabolite M7 Oxidation - Oxidationn CYP2E1 [3]
MR006239 Chloroben metabolite M6 Chloroben metabolite M7 Oxidation - Oxidationn CYP2E1 [3]
MR006242 Chloroben metabolite M9 Chloroben metabolite M11 Oxidation - Oxidationn CYP2E1 [3]
⏷ Show the Full List of 19 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
References
1 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB13963)
2 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.
3 Dose-dependent kinetics and metabolism of 1,2-dichlorobenzene in rat: effect of pretreatment with phenobarbital

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