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Name |
Dimethyl Phthalate
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Molecular Formula | C10H10O4 | |
IUPAC Name* |
dimethyl benzene-1,2-dicarboxylate
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SMILES |
COC(=O)C1=CC=CC=C1C(=O)OC
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InChI |
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
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InChIKey |
NIQCNGHVCWTJSM-UHFFFAOYSA-N
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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)
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CAS | 131-11-3 | |
PubChem CID | 8554 | |
ChEMBL ID | CHEMBL323348 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.848 | Plasma Protein Binding (PPB): | 38.09% |
Volume Distribution (VD): | 0.949 | Fu: | 30.11% |
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 |
Clearance (CL): | 11.138 | Half-life (T1/2): | 0.775 |
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 |
Similar NPs | Similar Drugs | ||||||
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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 |