Semustine Structure

Semustine

Chemical Properties

Melting point 64°C (rough estimate)
Density  1.3346 (rough estimate)
refractive index  1.5500 (estimate)
storage temp.  Store at -20°C,unstable in solution, ready to use.
solubility  Soluble in DMSO
form  Solid
pka 10.89±0.40(Predicted)
color  Light yellow to yellow
Henry's Law Constant 3.9×104 mol/(m3Pa) at 25℃, HSDB (2015)
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 N(CCCl)(N=O)C(NC1CCC(C)CC1)=O
CAS DataBase Reference 13909-09-6
EWG's Food Scores 4
NCI Dictionary of Cancer Terms semustine
FDA UNII 6YY7T1T567
NCI Drug Dictionary semustine
ATC code L01AD03
Proposition 65 List 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (Methyl-CCNU)
IARC 1 (Vol. Sup 7, 100A) 2012
EPA Substance Registry System 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (13909-09-6)
UNSPSC Code 12352100
NACRES NA.22

Safety

Symbol(GHS) Skull and Crossbones (GHS06)Health Hazard (GHS08)
Signal wordDanger
Hazard statements H300-H311+H331-H315-H319-H335-H350-H360
Precautionary statements P202-P280-P301+P310-P302+P352+P312-P304+P340+P311-P305+P351+P338
Hazard Codes  T
Risk Statements  45-46-23/24/25-36/37/38
Safety Statements  53-22-26-36/37/39-45
RIDADR  3249
WGK Germany  3
RTECS  YS5000000
HazardClass  6.1(a)
PackingGroup  II
Storage Class 6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials
Hazard Classifications Acute Tox. 2 Oral
Acute Tox. 3 Dermal
Acute Tox. 3 Inhalation
Carc. 1B
Eye Irrit. 2
Repr. 1B
Skin Irrit. 2
STOT SE 3
Hazardous Substances Data 13909-09-6(Hazardous Substances Data)
Toxicity child,LDLo,oral,5550mg/kg/30W (5550mg/kg),KIDNEY, URETER, AND BLADDER: CHANGES IN BOTH TUBULES AND GLOMERULI,New England Journal of Medicine. Vol. 300, Pg. 1200, 1979.

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