Molecular Identity
Semustine
1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
PubChem CID: 5198
1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (Methyl-CCNU) can cause cancer according to an independent committee of scientific and health experts.
2D Structure
Properties
C10H18ClN3O2
Molecular Formula
247.72
Molecular Weight
g/mol
247.1088
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
61.8
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
242
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC(CC1)NC(=O)N(CCCl)N=OIsomeric SMILES
SMILES: CC1CCC(CC1)NC(=O)N(CCCl)N=OSynonyms(20)
semustine13909-09-6Methyl-CCNU1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosoureaSemustinaMeCCNUMETHYL CCNUN-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosoureaSemustinumICIG 1110methyl lomustineLomustine, methylNSC 95441Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-NCI-C04955
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Semustine
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