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CHEBI:6863 - semustine

ChEBI IDCHEBI:6863
ChEBI Namesemustine
Stars
DefinitionAn organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group.
Last Modified22 February 2017
DownloadsMolfile
FormulaC10H18ClN3O2
Net Charge0
Average Mass247.726
Monoisotopic Mass247.10875
SMILESCC1CCC(NC(=O)N(CCCl)N=O)CC1
InChIInChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)
InChIKeyFVLVBPDQNARYJU-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
alkylating agent  Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
semustine (CHEBI:6863) has role alkylating agent (CHEBI:22333)
semustine (CHEBI:6863) has role antineoplastic agent (CHEBI:35610)
semustine (CHEBI:6863) has role carcinogenic agent (CHEBI:50903)
semustine (CHEBI:6863) is a N-nitrosoureas (CHEBI:76551)
semustine (CHEBI:6863) is a organochlorine compound (CHEBI:36683)
IUPAC Name 
1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
INNs  Source
semustineKEGG DRUG
semustinumChemIDplus
semustinaChemIDplus
sémustineWHO MedNet
Synonyms  Source
Methyl-CCNUKEGG COMPOUND
1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosoureaKEGG COMPOUND
N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosoureaChemIDplus
1-(2-Chloroethyl)-1-([(4-methylcyclohexyl)amino]carbonyl)-2-oxohydrazineNIST Chemistry WebBook
Methyl-CCNUKEGG COMPOUND
Manual XrefsDatabases
C07640KEGG COMPOUND
D05822KEGG DRUG
SemustineWikipedia
LSM-6714LINCS
Registry NumbersSources
Reaxys:2738961Reaxys
CAS:13909-09-6KEGG COMPOUND
CAS:13909-09-6ChemIDplus
CAS:13909-09-6NIST Chemistry WebBook
Citations