Metabolomics Structure Database
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MW REGNO: | 130660 |
Common Name: | Diisooctyl phthalate |
Systematic Name: | bis(6-methylheptyl) benzene-1,2-dicarboxylate |
RefMet Name: | Diisooctyl phthalate |
Synonyms: | DIOP [PubChem Synonyms] |
Exact Mass: | |
Formula: | C24H38O4 |
InChIKey: | IJFPVINAQGWBRJ-UHFFFAOYSA-N |
ClassyFire superclass: | Benzenoids [C0002448] |
ClassyFire class: | Benzene and substituted derivatives [C0002279] |
ClassyFire subclass: | Benzoic acids and derivatives [C0000176] |
ClassyFire direct parent: | Benzoic acid esters [C0001350] |
SMILES: | CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C |
Studies: | Available studies (via RefMet name) |
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External database links:
PubChem CID: | 33934 |
CHEBI ID: | 34710 |
HMDB ID: | HMDB0251353 |
CHEMBL ID: | CHEMBL3186540 |
Plant Metabolite Hub(Pmhub): | MS000002049 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y