NPs Basic Information

Name
Bis(2-ethylhexyl) phthalate
Molecular Formula C24H38O4
IUPAC Name*
bis(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChI
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
InChIKey
BJQHLKABXJIVAM-UHFFFAOYSA-N
Synonyms
Bis(2-ethylhexyl) phthalate; DEHP; 117-81-7; Di(2-ethylhexyl)phthalate; Di(2-ethylhexyl) phthalate; BIS(2-ETHYLHEXYL)PHTHALATE; Diethylhexyl phthalate; 2-Ethylhexyl phthalate; Di-sec-octyl phthalate; Octyl phthalate; Fleximel; Octoil; Ethylhexyl phthalate; Palatinol AH; Vestinol AH; Bisoflex DOP; Di-2-ethylhexyl phthalate; Kodaflex DOP; Staflex DOP; Truflex DOP; Flexol DOP; Vinicizer 80; Bisoflex 81; Eviplast 80; Eviplast 81; Hercoflex 260; RC plasticizer DOP; Compound 889; Witcizer 312; Platinol dop; Nuoplaz dop; Platinol ah; Hatcol dop; Reomol dop; Pittsburgh PX-138; Sansocizer DOP; Ergoplast FDO; Monocizer DOP; Plasthall DOP; Flexol plasticizer DOP; Mollan O; Jayflex DOP; Sicol 150; Ergoplast FDO-S; Di(2-ethylhexyl)orthophthalate; Dioctylphthalate; Good-rite gp 264; Reomol D 79P; Bis(2-ethylhexyl) benzene-1,2-dicarboxylate; Di(ethylhexyl) phthalate; Bis(ethylhexyl) phthalate; Rcra waste number U028; Phthalic acid dioctyl ester; NCI-C52733; Di(2-ethylhexyl) o-phthalate; Phthalic acid di(2-ethylhexyl) ester; 1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester; DOP; Bis(2-ethylhexyl) 1,2-benzenedicarboxylate; Bis(2-ethylhexyl) o-phthalate; Phthalic acid, bis(2-ethylhexyl) ester; CHEBI:17747; 1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester; Benzenedicarboxylic acid, bis(2-ethylhexyl) ester; Phthalic Acid Bis(2-ethylhexyl) Ester; Bis-(2-ethylhexyl)ester kyseliny ftalove; C42K0PH13C; DTXSID5020607; Etalon; Bis-(2-ethylhexyl)ester kyseliny ftalove [Czech]; Di-(2-ethylhexyl) phthalate; BIS-(2-ETHYLHEXYL) PHTHALATE; NSC-17069; Phthalic acid bis(2-ethylhexyl ester); NCGC00091499-05; 1,2-Benzenedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester; Sconamoll DOP; Diacizer DOP; Kodaflex DEHP; 15495-94-0; Etalon (plasticizer); Sansocizer R 8000; Caswell No. 392K; Behp; Di-2-ethylhexylphthalate; Diplast O; ESBO-D 82; Ergoplast FDO; Ergoplast FDO-S; Etalon; Phthalic acid, bis-2-ethylhexyl ester; DOF [Russian plasticizer]; SMR000777878; CCRIS 237; Ethyl hexyl phthalate; HSDB 339; Di(2-ethylhexyl) orthophthalate; Bis-(2-ethylhexyl)ester kyseliny ftalove (czech); EINECS 204-211-0; NSC 17069; Diethylhexylphthalate (Bis-(2-ethylhexyl) Phthalate); RCRA waste no. U028; Union carbide flexol 380; EPA Pesticide Chemical Code 295200; BRN 1890696; UNII-C42K0PH13C; AI3-04273; DAF 68; Palatinol DOP; Merrol DOP; Palatinol AH-L; Hatco DOP; Vinycizer 80; Di(2-ethylhexyl)phthalate (DEHP); MFCD00009493; Corflex 400; 8033-53-2; Dioctyl phthalate, 99%; DSSTox_CID_607; 1, bis(ethylhexyl) ester; DEHP [MI]; Epitope ID:140107; EC 204-211-0; WLN: 8OVR BVO8; Di(2-Ethylhexyl phthalate); DSSTox_RID_75688; PLASTIC ADDITIVE 14; DSSTox_GSID_20607; SCHEMBL20271; DIOCTYLPHTHALATE [II]; 14C -DEHP; 50885-87-5; MLS001333173; MLS001333174; MLS002454397; Dioctyl phthalate, >=99.5%; 1,2-Benzenedicarboxylic acid, bis-(1-ethylhexyl) ester; CHEMBL1242017; SCHEMBL21733281; HMS2233C15; HMS3374J09; AMY40790; HY-B1945; NSC17069; Tox21_400084; Bis(2-ethylhexyl)ester phthalic acid; DIETHYLHEXYL PHTHALATE [INCI]; s3360; BIS(2-ETHYLHEXYL PHTHALATE)-; AKOS024318875; Bis(2-ethylhexyl) phthalate-[13C6]; PLASTIC ADDITIVE 14 [USP-RS]; NCGC00091499-01; NCGC00091499-02; NCGC00091499-04; NCGC00091499-06; NCGC00091499-07; CAS-117-81-7; DI(2-ETHYLHEXYL)PHTHALATE [IARC]; BIS(2-ETHYLHEXYL)PHTHALATE [HSDB]; Bis(2-ethylhexyl) 1, 2-benzenedicarboxylate; CS-0014050; FT-0624576; FT-0663286; P0297; WLN: 4Y2 & 1OVR BVO1Y4 & 2; EN300-93410; Bis(2-ethylhexyl) phthalate, Selectophore(TM); C03690; 1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate; A937603; Q418492; 1,2-Benzenedicarboxylic acid bis-(1-ethylhexyl) ester; benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester; BRD-A89471977-001-05-2; Bis(2-ethylhexyl) phthalate 100 microg/mL in Methanol; Bis(2-ethylhexyl) phthalate 5000 microg/mL in Methanol; F0001-0292; Bis(2-ethylhexyl) phthalate, SAJ first grade, >=98.0%; Bis(2-ethylhexyl) phthalate, PESTANAL(R), analytical standard; Phthalic acid, bis-2-ethylhexyl ester 10 microg/mL in Cyclohexane; Plastic additive 01, European Pharmacopoeia (EP) Reference Standard; Bis(2-ethylhexyl) phthalate, certified reference material, TraceCERT(R); Plastic additive 14, United States Pharmacopeia (USP) Reference Standard; 1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester, labeled with carbon-14; 82208-43-3
CAS 117-81-7
PubChem CID 8343
ChEMBL ID CHEMBL1242017
*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: 390.6 ALogp: 7.4
HBD: 0 HBA: 4
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 28 QED Weighted: 0.345

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.694 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.995 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.981
30% Bioavailability (F30%): 0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 99.62%
Volume Distribution (VD): 1.427 Fu: 1.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.208 CYP1A2-substrate: 0.305
CYP2C19-inhibitor: 0.749 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.277 CYP2C9-substrate: 0.161
CYP2D6-inhibitor: 0.788 CYP2D6-substrate: 0.12
CYP3A4-inhibitor: 0.733 CYP3A4-substrate: 0.106

ADMET: Excretion

Clearance (CL): 6.965 Half-life (T1/2): 0.13

ADMET: Toxicity

hERG Blockers: 0.204 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.05 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.078
Skin Sensitization: 0.943 Carcinogencity: 0.557
Eye Corrosion: 0.06 Eye Irritation: 0.968
Respiratory Toxicity: 0.105
*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
ENC000157 0.768 D0X4FM 0.545
ENC000989 0.696 D0K8CI 0.338
ENC000544 0.602 D06ORU 0.308
ENC001802 0.582 D0VL8Q 0.289
ENC000213 0.563 D0P5GE 0.284
ENC000090 0.558 D00MLW 0.276
ENC000669 0.553 D0H2SY 0.275
ENC002794 0.548 D03LGY 0.272
ENC001801 0.543 D0N6CR 0.271
ENC000586 0.529 D0E9WO 0.264
*Note: the compound similarity was calculated by RDKIT.