NPs Basic Information

Name
Dinonyl phthalate
Molecular Formula C26H42O4
IUPAC Name*
dinonyl benzene-1,2-dicarboxylate
SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC
InChI
InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKey
DROMNWUQASBTFM-UHFFFAOYSA-N
Synonyms
DINONYL PHTHALATE; 84-76-4; Unimoll DN; Di-n-nonyl phthalate; Bisoflex 91; dinonyl benzene-1,2-dicarboxylate; Nonyl phthalate; 1,2-Benzenedicarboxylic acid, dinonyl ester; Bisoflex DNP; Phthalic acid, dinonyl ester; 1,2-dinonyl benzene-1,2-dicarboxylate; Dinonyl 1,2-benzenedicarboxylate; 90UCU78V8R; Phthalic acid, bis-nonyl ester; 68515-45-7; Bisoflex 91; Bisoflex DNP;Unimoll DN; Bisolflex 91; 1,2-Benzenedicarboxylic acid, 1,2-dinonyl ester; Ditrimethylhexyl phthalate; Phthalic Acid Dinonyl Ester; Di-n-nonylphthalate (DnNP); HSDB 365; EINECS 201-560-0; BRN 1916263; UNII-90UCU78V8R; Ceneg; Phthalic acid dinonyl; DSSTox_CID_8663; Diisononyl phthalate-[d4]; Dinonyl Phthalate, Technical; DSSTox_RID_82694; DSSTox_GSID_47966; 4-09-00-03183 (Beilstein Handbook Reference); SCHEMBL111972; CHEMBL3186308; DINONYL PHTHALATE [HSDB]; DTXSID9047966; Tox21_201040; MFCD00036237; STL280349; ZINC68589536; Dinonyl phthalate, mixture of isomers; AKOS015839921; CAS-84-76-4; NCGC00248904-01; NCGC00258593-01; 68648-92-0; BS-29460; FT-0625189; EN300-19868; Q27271347
CAS 84-76-4
PubChem CID 6787
ChEMBL ID CHEMBL3186308
*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: 418.6 ALogp: 10.1
HBD: 0 HBA: 4
Rotatable Bonds: 20 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 30 QED Weighted: 0.181

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.95 MDCK Permeability: 0.00001430
Pgp-inhibitor: 0.618 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.017 Plasma Protein Binding (PPB): 98.67%
Volume Distribution (VD): 2.333 Fu: 1.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.135 CYP1A2-substrate: 0.172
CYP2C19-inhibitor: 0.46 CYP2C19-substrate: 0.048
CYP2C9-inhibitor: 0.107 CYP2C9-substrate: 0.86
CYP2D6-inhibitor: 0.393 CYP2D6-substrate: 0.039
CYP3A4-inhibitor: 0.355 CYP3A4-substrate: 0.043

ADMET: Excretion

Clearance (CL): 7.217 Half-life (T1/2): 0.039

ADMET: Toxicity

hERG Blockers: 0.258 Human Hepatotoxicity (H-HT): 0.002
Drug-inuced Liver Injury (DILI): 0.219 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.955 Carcinogencity: 0.186
Eye Corrosion: 0.03 Eye Irritation: 0.986
Respiratory Toxicity: 0.061
*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
ENC000291 0.930 D07ILQ 0.431
ENC000164 0.839 D0Z5SM 0.429
ENC000293 0.782 D00FGR 0.425
ENC000669 0.770 D0K8CI 0.409
ENC000090 0.614 D00MLW 0.393
ENC001801 0.611 D05ATI 0.385
ENC000601 0.600 D0P1RL 0.377
ENC000616 0.577 D0T9TJ 0.373
ENC001234 0.570 D00AOJ 0.366
ENC001218 0.551 D0O1PH 0.357
*Note: the compound similarity was calculated by RDKIT.