1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea
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![1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/5a16db8b252e46c5b63af23aafeeec64.png "1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea")
1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea
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CAS No:
77469-44-4
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Formula:
C10H18Cl2N6O4S2
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Chemical Name:
1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea
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Synonyms:
1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea;N,N'-bis((2-chloroethyl)nitrosocarbamoyl)cystamine
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CAS No:
Description
Ditiomustine is a nitrosourea compound with alkylating activity. Ditiomustine crosslinks DNA, resulting in the inhibition of DNA replication and eventually cellular proliferation.
1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea Basic Attributes
421.312
420.021
810O95170J
C65443
Characteristics
174
0.9
1.7040 (rough estimate)
Oral-Mouse LD50: 280 mg/kg; Abdominal cavity-mouse LD50: 75 mg/kg
Flammable; burning produces toxic nitrogen oxides and chloride fumes
Safety Information
Treasury is ventilated, low temperature and dry; stored separately from food materials
Computed Properties
Molecular Weight:421.3
XLogP3:0.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:11
Exact Mass:420.0208008
Monoisotopic Mass:420.0208008
Topological Polar Surface Area:174
Heavy Atom Count:24
Complexity:374
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
1-(2-chloroethyl)-3-[2-[2-[(2-chloroethyl-nitroso-carbamoyl)amino]ethy ldisulfanyl]ethyl]-1-nitroso-urea
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