NPs Basic Information

Name
Dimethyl Phthalate
Molecular Formula C10H10O4
IUPAC Name*
dimethyl benzene-1,2-dicarboxylate
SMILES
COC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
InChIKey
NIQCNGHVCWTJSM-UHFFFAOYSA-N
Synonyms
Dimethyl phthalate; 131-11-3; Avolin; DIMETHYLPHTHALATE; Fermine; Solvanom; Mipax; Palatinol M; Solvarone; Dimethyl o-phthalate; Phthalic acid dimethyl ester; Unimoll DM; Repeftal; Methyl phthalate; dimethyl benzene-1,2-dicarboxylate; Dimethyl 1,2-benzenedicarboxylate; 1,2-Benzenedicarboxylic acid, dimethyl ester; Phthalsaeuredimethylester; Phthalic acid, dimethyl ester; Dimethyl benzene-o-dicarboxylate; ENT 262; dimethylphtalate; Dimethyl benzeneorthodicarboxylate; NSC 15398; 1,2-Benzenedicarboxylic acid, 1,2-dimethyl ester; DMF, insect repellent; NSC-15398; Benzenedicarboxylic acid, dimethyl ester; 08X7F5UDJM; CHEBI:4609; CHEMBL323348; NTM; Phthalic acid, bis-methyl ester; NCGC00090692-02; DSSTox_CID_2455; Dimethyl phthalate 5000 microg/mL in Methanol; DSSTox_RID_76596; DSSTox_GSID_22455; Dimethyl phthalate, >=99%; Caswell No. 380; DMF (insect repellant); RCRA waste number U102; CAS-131-11-3; Dimethyl phthalate [BSI:ISO]; CCRIS 2674; Phtalate de dimethyle; HSDB 1641; PHTHALIC ACID DIMETHYL ESTER (D6); Phthalsaeuredimethylester [German]; Phtalate de dimethyle [ISO-French]; EINECS 205-011-6; Dimethyl phthalate, PESTANAL(R), analytical standard; RCRA waste no. U102; UNII-08X7F5UDJM; Dimethylester kyseliny ftalove [Czech]; EPA Pesticide Chemical Code 028002; Dimethylester kyseliny ftalove; AI3-00262; Density Standard 1191 kg/m3; dimethyl-phthalate; Kemester DMP; Kodaflex DMP; 1,dimethyl ester; Uniplex 110; Dimethyl orthophthalate; 1,2-dimethyl benzene-1,2-dicarboxylate; 1,2-dimethyl phthalate; Dimethyl phthalate, 99%; Dimethyl phthalate [USP]; Phthalic acid methyl ester; EC 205-011-6; WLN: 1OVR BVO1; 1,2-benzenedicarboxylic acid 1,2-dimethyl ester; SCHEMBL34630; Dimethyl phthalate, AR,99%; Dimethyl phthalate, CP,99%; MLS002177801; BIDD:ER0349; DIMETHYL PHTHALATE [II]; DIMETHYL PHTHALATE [MI]; DIMETHYL PHTHALATE [ISO]; DTXSID3022455; Dimethyl 1,2-benzendicarboxylate; DIMETHYL PHTHALATE [HSDB]; DIMETHYL PHTHALATE [INCI]; ZINC391885; DIMETHYL PHTHALATE [MART.]; AMY40794; DIMETHYL PHTHALATE [WHO-DD]; HY-N7106; NSC15398; Tox21_113536; Tox21_202145; Tox21_301045; BDBM50090983; MFCD00008425; s5378; STL283931; AKOS008969337; CCG-266531; DB13336; NCGC00090692-01; NCGC00090692-03; NCGC00090692-04; NCGC00090692-05; NCGC00090692-06; NCGC00254947-01; NCGC00259694-01; BS-20466; SMR000777937; DB-062803; benzene-1,2-dicarboxylic acid dimethyl ester; CS-0013572; FT-0625095; P0302; EN300-18366; Dimethyl phthalate, SAJ special grade, >=99.0%; Q423551; J-005938; Z57902306; Density Standard 1191 kg/m3, H&D Fitzgerald Ltd. Quality; Phthalic acid, bis-methyl ester 1000 microg/mL in Acetonitrile; BENZENE,1,2-DICARBOXYLIC ACID,DIMETHYL ESTER (PHTHALIC ACID,DIMETHYL ESTER)
CAS 131-11-3
PubChem CID 8554
ChEMBL ID CHEMBL323348
*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: 194.18 ALogp: 1.6
HBD: 0 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.673

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.454 MDCK Permeability: 0.00003950
Pgp-inhibitor: 0.007 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.058
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.848 Plasma Protein Binding (PPB): 38.09%
Volume Distribution (VD): 0.949 Fu: 30.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.977 CYP1A2-substrate: 0.903
CYP2C19-inhibitor: 0.928 CYP2C19-substrate: 0.261
CYP2C9-inhibitor: 0.488 CYP2C9-substrate: 0.819
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.396
CYP3A4-inhibitor: 0.078 CYP3A4-substrate: 0.204

ADMET: Excretion

Clearance (CL): 11.138 Half-life (T1/2): 0.775

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.634 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.278 Carcinogencity: 0.023
Eye Corrosion: 0.028 Eye Irritation: 0.99
Respiratory Toxicity: 0.048
*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
ENC001356 0.689 D0GY5Z 0.431
ENC001804 0.642 D04OSE 0.400
ENC000154 0.577 D0Y0JH 0.358
ENC001805 0.559 D07HBX 0.354
ENC000104 0.545 D0G2MH 0.351
ENC000303 0.545 D0N3UL 0.339
ENC000300 0.517 D0E6OC 0.329
ENC005690 0.484 D08GJO 0.325
ENC001027 0.484 D04DXN 0.324
ENC000155 0.484 D04XPW 0.316
*Note: the compound similarity was calculated by RDKIT.