Compound Identification
SMILES
CC(C)(C)C1=C(O)C(=CC(CCC(=O)OCC(O)CCl)=C1)N1N=C2C=CC=CC2=N1
InChIKey
InChIKey=ZOHWDPBQSSDDMA-UHFFFAOYSA-N
Formula
C22H26ClN3O4
Mass
431.92
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
-
Class
Fatty Acyls
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Subclass
Fatty acid esters
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Level 5
Chloropropanol esters
- Level 6 3-MCPD monoesters
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Level 5
Chloropropanol esters
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Subclass
Fatty acid esters
-
Class
Fatty Acyls
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Chloropropanol esters
Direct Parent
3-MCPD monoesters
Alternative Parents
Phenyl-1,2,3-triazoles Benzotriazoles Phenylpropanes Phenols Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Chlorohydrins Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organonitrogen compounds Alkyl chlorides Carbonyl compounds Organic oxides Organochlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3-mcpd monoester - Phenyl-1,2,3-triazole - Phenyltriazole - Benzotriazole - Phenylpropane - Phenol - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,3-triazole - Triazole - Carboxylic acid ester - Chlorohydrin - Halohydrin - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-mcpd monoesters. These are compounds containing a 3-monochloropropane-1,2-diol skeleton that is esterified either at the C1 or C3 terminal carbon atom only.
External Descriptors
Not available