CHEBI:6863 - semustine

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ChEBI Name semustine
ChEBI ID CHEBI:6863
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C10H18ClN3O2
Net Charge 0
Average Mass 247.72200
Monoisotopic Mass 247.109
InChI InChI=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)
InChIKey FVLVBPDQNARYJU-UHFFFAOYSA-N
SMILES CC1CCC(CC1)NC(=O)N(CCCl)N=O
Roles Classification
Biological Role(s): 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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
semustina ChemIDplus
sémustine WHO MedNet
semustine KEGG DRUG
semustinum ChemIDplus
Synonyms Sources
1-(2-Chloroethyl)-1-([(4-methylcyclohexyl)amino]carbonyl)-2-oxohydrazine NIST Chemistry WebBook
1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea KEGG COMPOUND
Methyl-CCNU KEGG COMPOUND
Methyl-CCNU KEGG COMPOUND
N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea ChemIDplus
Manual Xrefs Databases
C07640 KEGG COMPOUND
D05822 KEGG DRUG
LSM-6714 LINCS
Semustine Wikipedia
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Registry Numbers Types Sources
13909-09-6 CAS Registry Number ChemIDplus
13909-09-6 CAS Registry Number NIST Chemistry WebBook
2738961 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017