2-Ethylhexyl butyl phthalate
PubChem CID: 6818
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| Compound Synonyms | Butyl 2-ethylhexyl phthalate, 85-69-8, 1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester, Phthalic acid, butyl 2-ethylhexyl ester, 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate, 2-ETHYLHEXYL BUTYL PHTHALATE, 40AV6S4MYV, DTXSID8026519, HSDB 5251, EINECS 201-623-2, 1,2-Benzenedicarboxylicacid, 1-butyl 2-(2-ethylhexyl) ester, DTXCID506519, Butyl 2-ethylhexyl phthalate(Technical), 1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-ethylhexyl) ester, 2-ETHYLHEXYL BUTYL PHTHALATE [HSDB], UNII-40AV6S4MYV, Phthalic acid, butyl(2-ethylhexyl) ester, Butyl 2ethylhexyl phthalate, SCHEMBL231235, CHEMBL3188746, CHEBI:191077, Tox21_200061, Phthalic acid, butyl 2ethylhexyl ester, CAS-85-69-8, 1-Butyl 2-(2-ethylhexyl) phthalate #, NCGC00248509-01, NCGC00257615-01, NS00039039, 1,2Benzenedicarboxylic acid, butyl 2ethylhexyl ester, Q27258316, 1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester (9CI), Phthalic acid, butyl 2-ethylhexyl ester (6CI,7CI,8CI), Butyl 2-ethylhexyl phthalate, 201-623-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCOC=O)cccccc6C=O)OCCCCCC))))CC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05412 |
| Iupac Name | 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVOLBYOSCILFLL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6 |
| Logs | -5.359 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.997 |
| Synonyms | butyl 2-ethylhexyl phthalate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | 2-Ethylhexyl butyl phthalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.7497272 |
| Inchi | InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 |
| Smiles | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leea Indica (Plant) Rel Props:Reference:ISBN:9770972795006