Compound Identification
SMILES
CCC(CO)(CO)CO.OC(=O)CCCCC(O)=O.CC1=C(C=CC=C1N=C=O)N=C=O
InChIKey
InChIKey=QBXCKQQYNQWYGI-UHFFFAOYSA-N
Formula
C21H30N2O9
Mass
454.476
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
Subclass
Toluenes
- Level 5 Toluene diisocyanates
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Subclass
Toluenes
-
Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Toluenes
Intermediate Tree Nodes
Not available
Direct Parent
Toluene diisocyanates
Alternative Parents
Medium-chain fatty acids Dicarboxylic acids and derivatives Isocyanates Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Not available
Substituents
Toluene diisocyanate - Medium-chain fatty acid - Dicarboxylic acid or derivatives - Fatty acid - Fatty acyl - Isocyanate - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as toluene diisocyanates. These are organic compounds containing a benzene ring, which is substituted by a methyl group and two isocyanate groups.
External Descriptors
Not available