Semustine
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. — ChEBI
Safety documents & references
1 indexed referencesFind a product-specific SDS
Safety guides and government classification records are not a manufacturer’s SDS. Match supplier, product number, concentration, physical form, region and revision before using a document.
Identity & molecular properties
Source-linked values| CAS number | 13909-09-6 | ChEBI ↗ |
| Molecular formula | C10H18ClN3O2 | ChEBI ↗ |
| Molar mass | 247.726 g/mol | ChEBI ↗ |
| Monoisotopic mass | 247.10875 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:6863 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 247.72 g/mol | PubChem ↗ |
| Exact mass | 247.1087545 Da | PubChem ↗ |
| Computed XLogP | 3.3 | PubChem ↗ |
| Topological polar surface area (Ų) | 61.8 | PubChem ↗ |
| H-bond donors | 1 | PubChem ↗ |
| H-bond acceptors | 3 | PubChem ↗ |
| Rotatable bonds | 3 | PubChem ↗ |
PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.
Names & structural identifiers
Copy any identifiersemustine1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosoureaFVLVBPDQNARYJU-UHFFFAOYSA-NCC1CCC(NC(=O)N(CCCl)N=O)CC1InChI=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)Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.
Safety classification · Japan
NITE / Japanese government1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea · 21A3730
| Endpoint | Reported classification |
|---|---|
| Germ cell mutagenicity | Category 2 |
| Carcinogenicity | Category 1A |
| Reproductive toxicity | Category 1B |
| Specific target organ toxicity - Single exposure | Category 1 (bone marrow), Category 2 (systemic toxicity) |
| Specific target organ toxicity - Repeated exposure | Category 1 (bone marrow), Category 2 (liver, kidney, lung, nervous system) |
Selected source-reported endpoints. Other endpoints, rationales and conditions remain in the original classification. Missing or unlisted information does not mean non-hazardous. This is not a global classification or transport decision.
Read the original NITE classificationMass ↔ amount of substance
Calculated from sourced massUses 247.726 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCNClOHCalculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.
Research & patent references
Selected source associationsSources & record history
Checked 27 Sep 2026Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0
PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.