NPs Basic Information

Name
Diethyl Phthalate
Molecular Formula C12H14O4
IUPAC Name*
diethyl benzene-1,2-dicarboxylate
SMILES
CCOC(=O)C1=CC=CC=C1C(=O)OCC
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
InChIKey
FLKPEMZONWLCSK-UHFFFAOYSA-N
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
CAS 84-66-2
PubChem CID 6781
ChEMBL ID CHEMBL388558
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.115 Plasma Protein Binding (PPB): 69.26%
Volume Distribution (VD): 1.316 Fu: 9.51%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 12.247 Half-life (T1/2): 0.357

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
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
*Note: the compound similarity was calculated by RDKIT.