| Record Information |
|---|
| HMDB Status | quantified |
|---|
| Creation Date | 2024-02-20 23:33:43 UTC |
|---|
| Update Date | 2025-03-21 17:56:15 UTC |
|---|
| HMDB ID | HMDB0013247 |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00000770 |
|---|
| Name | Monobutylphthalate |
|---|
| Frequency | 7260.0 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H14O4 |
|---|
| Molecular Mass | 222.0892 |
|---|
| SMILES | CCCCOC(=O)c1ccccc1C(=O)O |
|---|
| InChI Key | YZBOVSFWWNVKRJ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | benzene and substituted derivatives |
|---|
| Subclass | benzoic acids and derivatives |
|---|
| Direct Parent | benzoic acid esters |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | 1-carboxy-2-haloaromatic compoundsbenzoic acidsbenzoyl derivativescarboxylic acid estersdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidesorganooxygen compounds |
|---|
| Substituents | carboxylic acidbenzoylbenzoate estercarboxylic acid derivativearomatic homomonocyclic compoundorganic oxideorganic oxygen compoundcarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivative1-carboxy-2-haloaromatic compoundbenzoic acidorganooxygen compound |
|---|
