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Name |
Diethyl Phthalate
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Molecular Formula | C12H14O4 | |
IUPAC Name* |
diethyl benzene-1,2-dicarboxylate
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SMILES |
CCOC(=O)C1=CC=CC=C1C(=O)OCC
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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
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InChIKey |
FLKPEMZONWLCSK-UHFFFAOYSA-N
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Synonyms |
DIETHYL PHTHALATE; 84-66-2; Ethyl phthalate; phthalic acid diethyl ester; Anozol; Diethylphthalate; diethyl benzene-1,2-dicarboxylate; 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; 1,2-Benzenedicarboxylic acid, diethyl ester; Estol 1550; o-Benzenedicarboxylic acid diethyl ester; Di-n-ethyl phthalate; Diethyl o-phenylenediacetate; diethyl phtalate; Phthalic acid, diethyl ester; RCRA waste number U088; Diethylester kyseliny ftalove; NCI-C60048; 1,2-benzenedicarboxylic acid diethyl ester; NSC 8905; CHEBI:34698; Diethyl phthalate (NF); Diethyl phthalate [NF]; NSC-8905; 1,2-Benzenedicarboxylic acid, 1,2-diethyl ester; O-phthalic acid, diethyl ester; UF064M00AF; 1,2-diethyl benzene-1,2-dicarboxylate; NCGC00090974-03; o-Benzenedicarboxylic acid, diethyl ester; Diethyl phthalate, 99%; DSSTox_CID_1780; DSSTox_RID_76323; DSSTox_GSID_21780; Phthalic acid, bis-iso-nonyl ester; diethyl-phthalate; CAS-84-66-2; SMR000857334; CCRIS 2675; HSDB 926; DPX-F5384; Phthalsaeurediaethylester [German]; EINECS 201-550-6; Diethyl phthalate, PESTANAL(R), analytical standard; Diethylester kyseliny ftalove [Czech]; RCRA waste no. U088; BRN 1912500; UNII-UF064M00AF; AI3-00329; Kodaflex DEP; Diethyl-o-phthalate; Diethyl phthalic acid; Phthalic acid diethyl; Diethyl Phthalate, NF; diethyl 1,2-benzenedioate; bmse000846; Epitope ID:140105; EC 201-550-6; WLN: 2OVR BVO2; Diethyl phthalate, >=99%; Diethyl phthalate, 99.5%; SCHEMBL22296; dimethyphalate ,ethylphthalate; 4-09-00-03172 (Beilstein Handbook Reference); MLS001336021; MLS001336022; MLS002152901; MLS002177800; BIDD:ER0639; DIETHYL PHTHALATE [II]; Phthalic acid, bis-ethyl ester; CHEMBL388558; ZINC1287; Diethyl phthalate, >=99.5%; DIETHYL PHTHALATE [HSDB]; DIETHYL PHTHALATE [INCI]; DTXSID7021780; Diethyl-1,2-benzenedicarboxylate; PHTHALIC ACID ETHYL ESTER; DIETHYL PHTHALATE [VANDF]; ETHYL PHTHALATE [WHO-DD]; NSC8905; DIETHYL PHTHALATE [MART.]; Diethyl phthalate, LR, >=99%; HMS2233J05; HMS3369G01; PHTHALIC ACID,DIETHYL ESTER; DIETHYL PHTHALATE [USP-RS]; Diethyl phthalate/dimethyl phthalate; STR04116; Tox21_111050; Tox21_201874; Tox21_300183; BBL011577; MFCD00009111; STL163320; AKOS000119867; PHTHALIC ACID ETHYL ESTER [MI]; DIETHYL PHTHALATE [EP MONOGRAPH]; Diethyl Phthalate MIL-D-242 Mil Spec; NCGC00090974-01; NCGC00090974-02; NCGC00090974-04; NCGC00090974-05; NCGC00090974-06; NCGC00254098-01; NCGC00259423-01; 68988-18-1; Diethyl Phthalate Metal Plastic IBC/Tote; benzene-1,2-dicarboxylic acid diethyl ester; CS-0013981; FT-0624802; FT-0666787; P0296; Diethyl ester of 1,2-Benzenedicarboxylic acid; Diethylphthalate, A-A-59314, JAN-D-242; EN300-20094; D03804; Diethyl phthalate, SAJ special grade, >=98.0%; Q419811; Q-200982; 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
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CAS | 84-66-2 | |
PubChem CID | 6781 | |
ChEMBL ID | CHEMBL388558 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 222.24 | ALogp: | 2.5 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.735 |
Caco-2 Permeability: | -4.385 | MDCK Permeability: | 0.00003680 |
Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.98 |
30% Bioavailability (F30%): | 0.992 |
Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 69.26% |
Volume Distribution (VD): | 1.316 | Fu: | 9.51% |
CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.53 |
CYP2C19-inhibitor: | 0.911 | CYP2C19-substrate: | 0.095 |
CYP2C9-inhibitor: | 0.764 | CYP2C9-substrate: | 0.21 |
CYP2D6-inhibitor: | 0.286 | CYP2D6-substrate: | 0.181 |
CYP3A4-inhibitor: | 0.111 | CYP3A4-substrate: | 0.159 |
Clearance (CL): | 12.247 | Half-life (T1/2): | 0.357 |
hERG Blockers: | 0.136 | Human Hepatotoxicity (H-HT): | 0.005 |
Drug-inuced Liver Injury (DILI): | 0.404 | AMES Toxicity: | 0.013 |
Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.004 |
Skin Sensitization: | 0.267 | Carcinogencity: | 0.035 |
Eye Corrosion: | 0.046 | Eye Irritation: | 0.992 |
Respiratory Toxicity: | 0.025 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000300 | 0.679 | D0GY5Z | 0.386 | ||||
ENC000090 | 0.613 | D02YPG | 0.357 | ||||
ENC000586 | 0.597 | D0Q8ZX | 0.351 | ||||
ENC005690 | 0.581 | D08JIV | 0.344 | ||||
ENC004744 | 0.581 | D0I2WV | 0.344 | ||||
ENC000155 | 0.581 | D0G2MH | 0.339 | ||||
ENC000299 | 0.577 | D05KON | 0.338 | ||||
ENC001804 | 0.550 | D0Y0JH | 0.329 | ||||
ENC001356 | 0.547 | D07HBX | 0.315 | ||||
ENC000301 | 0.544 | D0A1DH | 0.310 |