CAS 13909-09-6|Semustine
| Common Name | Semustine | ||
|---|---|---|---|
| CAS Number | 13909-09-6 | Molecular Weight | 247.72200 |
| Density | 1.31 g/cm3 | Boiling Point | / |
| Molecular Formula | C10H18ClN3O2 | Melting Point | 64°C (rough estimate) |
| MSDS | ChineseUSA | Flash Point | / |
| Symbol | GHS06, GHS08 | Signal Word | Danger |
Names
| Name | semustine |
|---|---|
| Synonym | More Synonyms |
Semustine BiologicalActivity
| Description | Semustine is a DNA alkylator, binds to DNA, and acts as a cancer chemotherapeutic agent[1]. |
|---|---|
| Related Catalog | Research Areas >>CancerSignaling Pathways >>Cell Cycle/DNA Damage >>DNA Alkylator/Crosslinker |
| References | [1]. Agarwal S, et al. Molecular modeling and spectroscopic studies of semustine binding with DNA and its comparison with lomustine-DNA adduct formation. J Biomol Struct Dyn. 2015;33(8):1653-68. |
Chemical & Physical Properties
| Density | 1.31 g/cm3 |
|---|---|
| Melting Point | 64°C (rough estimate) |
| Molecular Formula | C10H18ClN3O2 |
| Molecular Weight | 247.72200 |
| Exact Mass | 247.10900 |
| PSA | 61.77000 |
| LogP | 2.88780 |
| Index of Refraction | 1.51 |
| InChIKey | FVLVBPDQNARYJU-UHFFFAOYSA-N |
| SMILES | CC1CCC(NC(=O)N(CCCl)N=O)CC1 |
Toxicological Information
CHEMICAL IDENTIFICATION |
ACUTE TOXICITY DATA - TYPE OF TEST :
- Rinsed with water
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 90 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - nausea or vomiting Blood - leukopenia Blood - thrombocytopenia
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 6 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - nausea or vomiting Blood - leukopenia Blood - thrombocytopenia
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - child
- DOSE/DURATION :
- 5550 mg/kg/30W-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in both tubules and glomeruli
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - child
- DOSE/DURATION :
- 37950 mg/kg/2Y-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in both tubules and glomeruli
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 49900 ug/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Behavioral - withdrawal
- TYPE OF TEST :
- LD10 - Lethal Dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 37 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 30 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 25 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 14 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - hypermotility, diarrhea Blood - agranulocytosis Nutritional and Gross Metabolic - body temperature decrease
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- 45 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - hypermotility, diarrhea Blood - changes in bone marrow (not otherwise specified) Blood - other changes
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 22 mg/kg/60W-C
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 30 mg/kg/7W-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Skin and Appendages - tumors
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 32 mg/kg/60W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 117 mg/kg/26W-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia Blood - lymphoma, including Hodgkin's disease
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 64 mg/kg/60W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 127 mg/kg/60W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Brain and Coverings - tumors Gastrointestinal - tumors
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 203 mg/kg/48W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria Lungs, Thorax, or Respiration - tumors Gastrointestinal - tumors
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 73 mg/kg/3Y-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia
- TYPE OF TEST :
- Micronucleus test
- TYPE OF TEST :
- Micronucleus test
- TYPE OF TEST :
- Unscheduled DNA synthesis
- TYPE OF TEST :
- DNA inhibition
- TYPE OF TEST :
- DNA inhibition
MUTATION DATA - TYPE OF TEST :
- DNA damage
- TEST SYSTEM :
- Mammal - species unspecified Lymphocyte
- DOSE/DURATION :
- 2 mmol/L
- REFERENCE :
- CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 44,1887,1984 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,150,1987 IARC Cancer Review:Human Sufficient Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,150,1987 IARC Cancer Review:Group 1 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,150,1987 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X1943 No. of Facilities: 8 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 229 (estimated) No. of Female Employees: 82 (estimated)
- TYPE OF TEST :
- DNA damage
- TEST SYSTEM :
- Mammal - species unspecified Lymphocyte
- DOSE/DURATION :
- 2 mmol/L
- REFERENCE :
- CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 44,1887,1984 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,150,1987 IARC Cancer Review:Human Sufficient Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,150,1987 IARC Cancer Review:Group 1 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,150,1987 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X1943 No. of Facilities: 8 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 229 (estimated) No. of Female Employees: 82 (estimated)
Safety Information
| Symbol | GHS06, GHS08 |
|---|---|
| Signal Word | Danger |
| Hazard Statements | H300-H311-H315-H319-H331-H335-H350-H360 |
| Precautionary Statements | P201-P261-P264-P280-P301 + P310-P305 + P351 + P338 |
| Personal Protective Equipment | Eyeshields;Faceshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges |
| Hazard Codes | T: Toxic; |
| Risk Phrases | R45 |
| Safety Phrases | 53-22-26-36/37/39-45 |
| RIDADR | UN 3249 |
| WGK Germany | 3 |
| RTECS | YS5000000 |
| Packaging Group | II |
| Hazard Class | 6.1(a) |
| HS Code | 2924299090 |
Customs
| HS Code | 2924299090 |
|---|---|
| Summary | 2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0% |
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Synonyms
| SEMUSTINE |
| 1 (2 chloroethyl) 3 (trans 4 methylcyclohexyl) 1 nitrosourea |
| MFCD00133811 |
| N-<2-chloroethyl>-N'-<4-methylcyclohexyl>-N-nitrosourea |
| trans-ure |
| 1-(4-trans-methylcyclohexyl)-3-(2-chloroethyl)-3-nitrosourea |
| ICIG 1110 |
| Semustin |
| Me-CCNU |
| 1-(2-chloroethyl)-3-(4-trans-methylcyclohexyl)-1-nitrosourea |
