Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015838

Phytochemical name: 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid

Synonymous chemical names:
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid, mono(2-ethylhexyl) phthalate

External chemical identifiers:
CID:CID_20393, ChEMBL:CHEMBL1867438, ChEBI:CHEBI:17243, FDASRS:FU2EWB60RT, SureChEMBL:SCHEMBL472689, MolPort-006-116-162

---

Chemical structure information

SMILES:
CCCCC(COC(=O)c1ccccc1C(=O)O)CC

InChI:
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

InChIKey:
DJDSLBVSSOQSLW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)cccccc6C=O)O)))))))))))CC

Functional groups:
cC(=O)OC, cC(=O)O

Link to spectral information:
MSBNK-LCSB-LU123855, MSBNK-LCSB-LU123856, MSBNK-LCSB-LU123854, MSBNK-LCSB-LU123853, MSBNK-LCSB-LU123852, MSBNK-LCSB-LU123851, MSBNK-LCSB-LU123805, MSBNK-LCSB-LU123804, MSBNK-Antwerp_Univ-AN114426, MSBNK-LCSB-LU123802, MSBNK-LCSB-LU123801, MSBNK-Antwerp_Univ-AN114430, MSBNK-Antwerp_Univ-AN114429, MSBNK-Antwerp_Univ-AN114428, MSBNK-Antwerp_Univ-AN114427, MSBNK-Antwerp_Univ-AN114425, MSBNK-LCSB-LU123803

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.223

---

Chemical structure download