Mono-(2-ethylhexyl)phthalate
PubChem CID: 20393
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| Compound Synonyms | 4376-20-9, 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid, Mehp, Mono(2-ethylhexyl) phthalate, Mono(2-ethylhexyl)phthalate, 2-Ethylhexyl hydrogen phthalate, Mono-(2-ethylhexyl)phthalate, PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER, MONO-2-ETHYLHEXYL PHTHALATE, Monoethylhexyl phthalate, rac Mono(ethylhexyl) Phthalate, 2-(2-ethylhexoxycarbonyl)benzoic acid, mono(ethylhexyl) phthalate, (2-Ethylhexyl) hydrogen phthalate, BAR 1, Phthalate, mono(2-ethylhexyl), CCRIS 1742, 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester, phthalic acid, 2-ethylhexyl ester, EINECS 224-477-1, Phthalic acid, mono-2-ethylhexyl ester, Mono-(2-ethylhexyl) phthalate, 1276197-22-8, DTXSID2025680, CHEBI:17243, Phthalic acid, mono-(2-ethylhexyl) ester, FU2EWB60RT, Monoethylhexyl phthalic acid, DTXCID105680, 2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid, 2-(2-ethylhexyloxycarbonyl)benzoic acid, NCGC00090773-04, 2-((2-(ETHYL)HEXYLOXY)CARBONYL)BENZOIC ACID, 1,2-BENZENEDICARBOXYLIC ACID, 1-(2-ETHYLHEXYL) ESTER, Phthalic acid, mono-2-ethylhexyl ester 100 microg/mL in Acetonitrile, MEHP cpd, 2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid, UNII-FU2EWB60RT, mono-ethylhexyl, MFCD00041500, monoethylhexylphthalate, mono-ethylhexylphthalate, MEHP?, 2-(((2-Ethylhexyl)oxy)carbonyl)benzoicacid, Phthalic acid, 2-ethylhexyl ester (6CI,7CI), phthalicacidmonoethylhexylester, phthalicacid,2-ethylhexylester, SCHEMBL472689, mono-(2-ethyl)hexyl phthalate, 1,2-Benzenedicarboxylic Acid Mono(2-ethylhexyl) Ester, PHTHALICACIDMONOETHYLHEXYL, CHEMBL1867438, Monoethylhexyl phthalate (mEHP), BBC19722, Phthalic acid mono-2-ethylhexylester, Tox21_400076, AKOS015902975, CS-W019178, FR27545, HY-W018392, PHTHALICACIDMONO-2-ETHYLEXYLESTER, NCGC00090773-01, NCGC00090773-02, NCGC00090773-03, NCGC00090773-05, NCGC00090773-06, DS-16446, 2-((2-Ethylhexyloxy)carbonyl)benzoic acid, CAS-4376-20-9, DB-007821, NS00010576, Phthalic acid mono-2-ethylhexyl ester liquid, Phthalic acid mono-2-ethylhexyl ester, 97%, A10694, C03343, Phthalic acid hydrogen 1-(2-ethylhexyl) ester, 2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid #, PHTHALIC ACID, MONO(2-ETHYLHEXYL) ESTER, Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester, phthalic acid mono-2-ethylhexyl ester, AldrichCPR, 1,2-benzenedicarboxylicacid,mono(2-ethylhexyl)ester, BRD-A18246003-001-01-1, Q26841225, 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester (9CI), 1,2-BENZENEDICARBOXYLIC ACID, MONO-(2-ETHYLHEXYL)ESTER, 1,2-BENZENEDICARBOXYLIC ACID, MONO-2-ETHYLHEXYL ESTER, 975-258-9, Mono(2-ethylhexyl) phthalate, 2-Ethylhexyl hydrogen phthalate, Phthalic acid mono(2-ethylhexyl) ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCOC=O)cccccc6C=O)O)))))))))))CC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Monoethylhexyl phthalic acid (MEHP) is an active metabolite of Bis(2-ethylhexyl)phthalate (DEHP). DEHP measured from the blood of pregnant women have been significantly associated with the decreased penis width, shorter anogenital distance, and the incomplete descent of testes of their newborn sons, replicating effects identified in animals. DEHP hydrolyzes to MEHP via the enzyme Bis(2-ethylhexyl)phthalate acylhydrolase(3.1.1.60)and subsequently to phthalate salts. The released alcohol is susceptible to oxidation to the aldehyde and carboxylic acid. [HMDB] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04150, P37231, O60656, P08659, P19838, Q16236, Q07869, P43220, P54803, Q8TDX5, P10275, Q03181, P04792, P05412 |
| Iupac Name | 2-(2-ethylhexoxycarbonyl)benzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJDSLBVSSOQSLW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.733 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 3.152 |
| Synonyms | (2-Ethylhexyl) hydrogen phthalate, (2-Ethylhexyl) hydrogen phthalic acid, 1,2-Benzenedicarboxylate, mono(2-ethylhexyl) ester, 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester, 1,2-benzenedicarboxylicacid,mono(2-ethylhexyl)ester, 2-([(2-Ethylhexyl)oxy]carbonyl)benzoate, 2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid, 2-ETHYLHEXYL HYDROGEN PHTHALATE, 2-Ethylhexyl hydrogen phthalic acid, 2-Ethylhexyl phthalate, 2-Ethylhexyl phthalic acid, MEHP, Mono-(2-ethylhexyl)phthalate, Mono-(2-ethylhexyl)phthalic acid, MONO-2-ETHYLHEXYL PHTHALATE, Mono-2-ethylhexyl phthalic acid, mono-ethylhexyl, mono-ethylhexylphthalate, Mono(2-ethylhexyl)phthalate, Mono(2-ethylhexyl)phthalic acid, Monoethylhexyl phthalate, Monoethylhexyl phthalate (mEHP), monoethylhexylphthalate, MONOOCTYL PHTHALATE, Phthalate, 2-ethylhexyl ester, Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester, Phthalic acid hydrogen 1-(2-ethylhexyl) ester, PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER, PHTHALIC ACID MONOOCTYL ESTER, Phthalic acid, 2-ethylhexyl ester, phthalicacid,2-ethylhexylester, PHTHALICACIDMONO-2-ETHYLEXYLESTER, PHTHALICACIDMONOETHYLHEXYL, phthalicacidmonoethylhexylester, 2-Ethylhexyl hydrogen phthalate, mono(2-Ethylhexyl)phthalate, mono-(2-Ethylhexyl)phthalate, mono-2-Ethylhexyl phthalate, mono(2-Ethylhexyl)phthalic acid, mono-(2-Ethylhexyl)phthalic acid, mono-2-Ethylhexyl phthalic acid, MEHP CPD, mono(Ethylhexyl) phthalate, mono-(2-Ethylhexyl)phthalate, sodium salt, 1,2-Benzenedicarboxylicacid,mono(2-ethylhexyl)ester, mono-Ethylhexyl, mono-Ethylhexylphthalate, Monoethylhexyl phthalate (mehp), Monoethylhexylphthalate, MONOOCTYL phthalATE, PHTHALIC ACID mono-2-ethylhexyl ester, PHTHALIC ACID monooctyl ester, Phthalicacid,2-ethylhexylester, phthalicacidmono-2-ETHYLEXYLESTER, Phthalicacidmonoethylhexylester, Monoethylhexyl phthalic acid, mono(2-Ethylhexyl) phthalic acid, mono(2-ethylhexyl) phthalate |
| Substituent Name | Benzoate ester, Benzylether, Benzoic acid, Benzyl alcohol, Benzoyl, Dicarboxylic acid or derivatives, Carboxylic acid ester, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(=O)OC |
| Compound Name | Mono-(2-ethylhexyl)phthalate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7137575999999997 |
| 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) |
| Smiles | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.989185