Compound Identification
SMILES
OCCNCCO.OC(=O)CCN1C(=S)S\C(=C\C2=CC=C(C=C2)N(CCBr)CCBr)C1=O
InChIKey
InChIKey=UOBCOTLVEXLSBU-JHGYPSGKSA-N
Formula
C21H29Br2N3O5S2
Mass
627.41
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organic nitrogen compounds
-
Class
Organonitrogen compounds
- Subclass Nitrogen mustard compounds
-
Class
Organonitrogen compounds
-
Superclass
Organic nitrogen compounds
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Nitrogen mustard compounds
Intermediate Tree Nodes
Not available
Direct Parent
Nitrogen mustard compounds
Alternative Parents
Aniline and substituted anilines Dialkylarylamines Thiazolidinethiones Cyclic dithiocarbamic acid esters 1,2-aminoalcohols Amino acids Azacyclic compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Alkyl bromides Carbonyl compounds Primary alcohols Organic oxides Organosulfur compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
Nitrogen mustard - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Thiazolidinethione - Benzenoid - Thiazolidine - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Amino acid - Tertiary amine - 1,2-aminoalcohol - Amino acid or derivatives - Alkanolamine - Organoheterocyclic compound - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Organosulfur compound - Carbonyl group - Primary alcohol - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl bromide - Organic oxide - Alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
External Descriptors
Not available