Natural Product: ENC000291

NPs Basic Information

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Name
Dioctyl phthalate
Molecular Formula C24H38O4
IUPAC Name*
dioctyl benzene-1,2-dicarboxylate
SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
InChI
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKey
MQIUGAXCHLFZKX-UHFFFAOYSA-N
Synonyms
Dioctyl phthalate; DI-N-OCTYL PHTHALATE; 117-84-0; dioctyl benzene-1,2-dicarboxylate; DNOP; Vinicizer 85; Dinopol NOP; n-Octyl phthalate; Phthalic acid di-n-octyl ester; Phthalic acid, dioctyl ester; Dioctyl 1,2-benzenedicarboxylate; Dioctyl o-benzenedicarboxylate; Bis(n-octyl) phthalate; 1,2-Benzenedicarboxylic acid, 1,2-dioctyl ester; 1,2-Benzenedicarboxylic acid, dioctyl ester; RCRA waste number U107; Dioktylester kyseliny ftalove; NSC 15318; 1,2-Benzenedicarbonic acid, dioctyl ester; 8031-29-6; CHEBI:34679; 8X3RJ0527W; NSC-15318; NCGC00090781-02; DSSTox_CID_1956; DSSTox_RID_76425; DSSTox_GSID_21956; 68515-43-5; di-octyl phthalate; CAS-117-84-0; Di-n-octyl phthalate, analytical standard; CCRIS 6196; HSDB 1345; AI3-15071 (USDA); EINECS 204-214-7; Dioktylester kyseliny ftalove [Czech]; RCRA waste no. U107; BRN 1915994; Benzenedicarboxylic acid di-n-octyl ester; UNII-8X3RJ0527W; 1, dioctyl ester; Vinycizer 85; di-n-octylphthalate; Dioctyl o-phthalate; Phthalic acid dioctyl; SCHEMBL23053; BIDD:ER0319; CHEMBL1409747; DTXSID1021956; Phthalic acid, bis-n-octyl ester; NSC15318; ZINC8437697; DI-N-OCTYL PHTHALATE [HSDB]; Tox21_111020; Tox21_202233; Tox21_300549; Di-n-octyl phthalate, p.a., 99%; MFCD00015292; STL280370; AKOS015889916; 1,2-dioctyl benzene-1,2-dicarboxylate; NCGC00090781-01; NCGC00090781-03; NCGC00090781-04; NCGC00090781-05; NCGC00254360-01; NCGC00259782-01; Di-n-octyl phthalate, >=98.0% (GC); LS-15074; FT-0655747; FT-0667608; P0304; EN300-40135; 1,2-BENZENEDICARBOXYLIC ACID DIOCTYL ESTER; A803836; Q908490; J-003672; J-520376; F0001-0293; Z407875554; Di-n-octyl phthalate, certified reference material, TraceCERT(R)
CAS 117-84-0
PubChem CID 8346
ChEMBL ID CHEMBL1409747
*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

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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

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NPs Physi-Chem Properties

Molecular Weight: 390.6 ALogp: 9.1
HBD: 0 HBA: 4
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 28 QED Weighted: 0.234

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.843 MDCK Permeability: 0.00001690
Pgp-inhibitor: 0.889 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.019 Plasma Protein Binding (PPB): 98.46%
Volume Distribution (VD): 2.03 Fu: 1.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.213 CYP1A2-substrate: 0.183
CYP2C19-inhibitor: 0.579 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.151 CYP2C9-substrate: 0.816
CYP2D6-inhibitor: 0.491 CYP2D6-substrate: 0.048
CYP3A4-inhibitor: 0.418 CYP3A4-substrate: 0.053

ADMET: Excretion

Clearance (CL): 7.99 Half-life (T1/2): 0.054

ADMET: Toxicity

hERG Blockers: 0.254 Human Hepatotoxicity (H-HT): 0.002
Drug-inuced Liver Injury (DILI): 0.231 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.948 Carcinogencity: 0.237
Eye Corrosion: 0.032 Eye Irritation: 0.987
Respiratory Toxicity: 0.053
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.