Structure Information
Structure

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

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Taxonomic Classification

Taxonomy Tree

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

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

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