Structural Complex
Chemical ID: I4E
IUPAC Name: CARMUSTINE
Formal Charge: 0
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C5 H9 Cl2 N3 O2
Molecular weight: 214.050
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 12
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1,3-bis(2-chloroethyl)-1-nitroso-urea
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
InChIKey InChI 1.06 DLGOEMSEDOSKAD-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 ClCCNC(=O)N(CCCl)N=O
SMILES CACTVS 3.385 ClCCNC(=O)N(CCCl)N=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C(CCl)NC(=O)N(CCCl)N=O
SMILES OpenEye OEToolkits 2.0.7 C(CCl)NC(=O)N(CCCl)N=O
Chemical Database Mapping
Database Reference ID
DrugBank DB00262
PubChem 2578
ChEBI 3423
ZINC ZINC000003830387
SureChEMBL SCHEMBL4503
HMDB HMDB0014407
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