Natural Product: ENC000544

NPs Basic Information

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Name
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid
Molecular Formula C16H22O4
IUPAC Name*
2-(2-ethylhexoxycarbonyl)benzoic acid
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKey
DJDSLBVSSOQSLW-UHFFFAOYSA-N
Synonyms
4376-20-9; 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid; Mehp; Mono(2-ethylhexyl) phthalate; PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER; 2-Ethylhexyl hydrogen phthalate; Mono(2-ethylhexyl)phthalate; Monoethylhexyl phthalate; MONO-2-ETHYLHEXYL PHTHALATE; Mono-(2-ethylhexyl)phthalate; 2-(2-ethylhexoxycarbonyl)benzoic acid; (2-Ethylhexyl) hydrogen phthalate; rac Mono(ethylhexyl) Phthalate; 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester; mono(ethylhexyl) phthalate; phthalic acid, 2-ethylhexyl ester; 2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid; FU2EWB60RT; rac Mono(ethylhexyl) Phthalate-d4; Monoethylhexyl phthalic acid; Phthalic acid, mono-2-ethylhexyl ester; Phthalic acid, mono-(2-ethylhexyl) ester; 1276197-22-8; CHEBI:17243; PHTHALIC ACID MONOOCTYL ESTER; Phthalic acid mono-2-ethylhexylester; NCGC00090773-04; Phthalic acid, mono-2-ethylhexyl ester 100 microg/mL in Acetonitrile; BAR 1; Phthalate, mono(2-ethylhexyl); CCRIS 1742; 2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid; EINECS 224-477-1; UNII-FU2EWB60RT; mono-ethylhexyl; Mono-(2-ethylhexyl) phthalate; monoethylhexylphthalate; mono-ethylhexylphthalate; 2-(((2-Ethylhexyl)oxy)carbonyl)benzoicacid; DSSTox_CID_5680; DSSTox_RID_77879; DSSTox_GSID_25680; phthalicacidmonoethylhexylester; phthalicacid,2-ethylhexylester; SCHEMBL472689; mono-(2-ethyl)hexyl phthalate; 1,2-Benzenedicarboxylic Acid Mono(2-ethylhexyl) Ester; PHTHALICACIDMONOETHYLHEXYL; CHEMBL1867438; DTXSID2025680; Monoethylhexyl phthalate (mEHP); Mono-(2-ethylhexyl) phthalate-d4; ACT03365; Tox21_400076; MFCD00041500; AKOS015902975; CS-W019178; HY-W018392; 2-(2-ethylhexyloxycarbonyl)benzoic acid; PHTHALICACIDMONO-2-ETHYLEXYLESTER; NCGC00090773-01; NCGC00090773-02; NCGC00090773-03; NCGC00090773-05; NCGC00090773-06; DS-16446; CAS-4376-20-9; DB-007821; 2-[(2S)-2-ethylhexoxy]carbonylbenzoic acid; FT-0600523; Phthalic acid mono-2-ethylhexyl ester liquid; Phthalic acid mono-2-ethylhexyl ester, 97%; C03343; Phthalic acid hydrogen 1-(2-ethylhexyl) ester; 2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid #; PHTHALIC ACID, MONO(2-ETHYLHEXYL) ESTER; A826416; Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester; phthalic acid mono-2-ethylhexyl ester, AldrichCPR; 1,2-benzenedicarboxylicacid,mono(2-ethylhexyl)ester; 2-((2-(ETHYL)HEXYLOXY)CARBONYL)BENZOIC ACID; BRD-A18246003-001-01-1; Q26841225; 1,2-BENZENEDICARBOXYLIC ACID, 1-(2-ETHYLHEXYL) ESTER
CAS 4376-20-9
PubChem CID 20393
ChEMBL ID CHEMBL1867438
*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: 278.34 ALogp: 4.0
HBD: 1 HBA: 4
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.714

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.632 MDCK Permeability: 0.00002450
Pgp-inhibitor: 0.009 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.145

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.211 Plasma Protein Binding (PPB): 96.19%
Volume Distribution (VD): 0.22 Fu: 2.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.358 CYP1A2-substrate: 0.435
CYP2C19-inhibitor: 0.083 CYP2C19-substrate: 0.074
CYP2C9-inhibitor: 0.596 CYP2C9-substrate: 0.128
CYP2D6-inhibitor: 0.295 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.083 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 2.689 Half-life (T1/2): 0.72

ADMET: Toxicity

hERG Blockers: 0.287 Human Hepatotoxicity (H-HT): 0.27
Drug-inuced Liver Injury (DILI): 0.652 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.174 Carcinogencity: 0.172
Eye Corrosion: 0.031 Eye Irritation: 0.983
Respiratory Toxicity: 0.539
*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 0.694 D0GY5Z 0.406
ENC000301 0.678 D0Y0JH 0.350
ENC002794 0.613 D07HBX 0.344
ENC000290 0.602 D0N3UL 0.333
ENC001802 0.571 D0A5CM 0.313
ENC000586 0.571 D0X4FM 0.313
ENC000090 0.542 D08HQK 0.301
ENC000300 0.522 D0P5GE 0.299
ENC001801 0.506 D0E9WO 0.298
ENC000154 0.500 D05OFX 0.296
*Note: the compound similarity was calculated by RDKIT.