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Diethyl Phthalate

PubChem CID: 6781

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Compound Synonyms DIETHYL PHTHALATE, 84-66-2, Ethyl phthalate, phthalic acid diethyl ester, Anozol, diethyl benzene-1,2-dicarboxylate, Diethylphthalate, Neantine, Phthalol, Solvanol, Diethyl o-phthalate, Palatinol A, Placidol E, Unimoll DA, Phthalsaeurediaethylester, o-Bis(ethoxycarbonyl)benzene, Diethyl 1,2-benzenedicarboxylate, 1,2-Diethyl phthalate, Estol 1550, 1,2-Benzenedicarboxylic acid, diethyl ester, Di-n-ethyl phthalate, o-Benzenedicarboxylic acid diethyl ester, Diethyl o-phenylenediacetate, Phthalic acid, diethyl ester, RCRA waste number U088, diethyl phtalate, Diethylester kyseliny ftalove, NCI-C60048, NSC 8905, 1,2-benzenedicarboxylic acid diethyl ester, CCRIS 2675, HSDB 926, CHEBI:34698, DPX-F5384, NSC-8905, EINECS 201-550-6, UNII-UF064M00AF, Diethyl-o-phthalate, 1,2-diethyl benzene-1,2-dicarboxylate, BRN 1912500, O-phthalic acid, diethyl ester, UF064M00AF, DTXSID7021780, AI3-00329, Diethyl phthalate (NF), Diethyl phthalate [NF], DTXCID901780, PHTHALIC ACID ETHYL ESTER, EC 201-550-6, 1,2-Benzenedicarboxylic acid, 1,2-diethyl ester, 4-09-00-03172 (Beilstein Handbook Reference), NCGC00090974-03, o-Benzenedicarboxylic acid, diethyl ester, Diethyl phthalate, 99%, DIETHYL PHTHALATE (II), DIETHYL PHTHALATE [II], DIETHYL PHTHALATE (MART.), DIETHYL PHTHALATE [MART.], DIETHYL PHTHALATE (USP-RS), DIETHYL PHTHALATE [USP-RS], CAS-84-66-2, DIETHYL PHTHALATE (EP MONOGRAPH), DIETHYL PHTHALATE [EP MONOGRAPH], SMR000857334, Phthalsaeurediaethylester [German], Diethyl phthalate, PESTANAL(R), analytical standard, Diethylester kyseliny ftalove [Czech], RCRA waste no. U088, Diethy phthalate, Phthalic acid, bis-ethyl ester, Kodaflex DEP, MFCD00009111, Diethyl phthalic acid, Diethyl Phthalate, NF, diethyl 1,2-benzenedioate, bmse000846, Epitope ID:140105, WLN: 2OVR BVO2, Diethyl phthalate, >=99%, Diethyl phthalate, 99.5%, SCHEMBL22296, MLS001336021, MLS001336022, MLS002152901, MLS002177800, BIDD:ER0639, DIETHYL PHTHALATE (0), CHEMBL388558, Diethyl phthalate, >=99.5%, DIETHYL PHTHALATE [HSDB], Diethyl-1,2-benzenedicarboxylate, DIETHYL PHTHALATE [VANDF], ETHYL PHTHALATE [WHO-DD], NSC8905, Diethyl phthalate, LR, >=99%, Phthalic acid, bis-isodecyl ester, HMS2233J05, HMS3369G01, PHTHALIC ACID,DIETHYL ESTER, Diethyl phthalate/dimethyl phthalate, STR04116, Tox21_111050, Tox21_201874, Tox21_300183, BBL011577, STL163320, AKOS000119867, PHTHALIC ACID ETHYL ESTER [MI], NCGC00090974-01, NCGC00090974-02, NCGC00090974-04, NCGC00090974-05, NCGC00090974-06, NCGC00254098-01, NCGC00259423-01, benzene-1,2-dicarboxylic acid diethyl ester, CS-0013981, NS00009893, P0296, Diethyl ester of 1,2-Benzenedicarboxylic acid, EN300-20094, D03804, Diethyl phthalate, SAJ special grade, >=98.0%, Q419811, F1908-0104, Diethyl phthalate, European Pharmacopoeia (EP) Reference Standard, Diethyl phthalate, United States Pharmacopeia (USP) Reference Standard, Diethyl Phthalate, Pharmaceutical Secondary Standard, Certified Reference Material, 1,2-Benzenedicarboxylic acid 1,2-diethyl ester, 1,2-Benzenedicarboxylic acid diethyl ester, Phthalic acid diethyl ester, 201-550-6, InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H
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 CCOC=O)cccccc6C=O)OCC
Heavy Atom Count 16.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 223.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16473, P04150, P83916, P10275, P84022, Q16236, O75496, Q13526, Q13148, O75874
Iupac Name diethyl benzene-1,2-dicarboxylate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT210
Xlogp 2.5
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C12H14O4
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key FLKPEMZONWLCSK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -2.513
Rotatable Bond Count 6.0
Logd 2.736
Synonyms 1,2-Benzenedicarboxylic acid diethyl ester, 1,2-Diethyl phthalate, DEP, Diethyl 1,2-benzenedicarboxylate, Diethyl benzene-1,2-dicarboxylate, Diethyl O-phthalate, Ethyl phthalate, O-Benzenedicarboxylic acid diethyl ester, O-Bis(ethoxycarbonyl)benzene, Phthalic acid diethyl ester, Phthalsaeurediaethylester, 1,2-Benzenedicarboxylate diethyl ester, 1,2-Diethyl phthalic acid, Diethyl 1,2-benzenedicarboxylic acid, Diethyl benzene-1,2-dicarboxylic acid, Diethyl O-phthalic acid, Ethyl phthalic acid, O-Benzenedicarboxylate diethyl ester, Phthalate diethyl ester, Diethyl phthalate, Diethyl phthalic acid, diethyl phthalate, diethyl phthalate*, diethyl phthalate., diethylphthalate, ethyl phthalate
Esol Class Soluble
Functional Groups cC(=O)OC
Compound Name Diethyl Phthalate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 222.089
Formal Charge 0.0
Monoisotopic Mass 222.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 222.24
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.6239879999999998
Inchi InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
Smiles CCOC(=O)C1=CC=CC=C1C(=O)OCC
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)