NPs Basic Information

Name
Dibutyl Phthalate
Molecular Formula C16H22O4
IUPAC Name*
dibutyl benzene-1,2-dicarboxylate
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKey
DOIRQSBPFJWKBE-UHFFFAOYSA-N
Synonyms
dibutyl phthalate; 84-74-2; Di-n-butyl phthalate; n-Butyl phthalate; Butyl phthalate; Genoplast B; Palatinol C; Celluflex DPB; Unimoll DB; Staflex DBP; Elaol; Ergoplast FDB; Witcizer 300; Kodaflex DBP; Hexaplas M/B; DIBUTYLPHTHALATE; Dibutyl 1,2-benzenedicarboxylate; Dibutyl-o-phthalate; dibutyl benzene-1,2-dicarboxylate; Phthalic acid dibutyl ester; 1,2-Benzenedicarboxylic acid, dibutyl ester; DBP (ester); N-Butylphthalate; dibutyl-phthalate; Ersoplast FDA; Phthalate, di-n-butyl; Uniflex DBP; Hatcol DBP; Dibutyl o-phthalate; RC Plasticizer DBP; Benzene-o-dicarboxylic acid di-n-butyl ester; Phthalic acid, dibutyl ester; o-Benzenedicarboxylic acid, dibutyl ester; RCRA waste number U069; PX 104; ortho-Dibutyl phthalate; Phthalic acid di-n-butyl ester; Di-n-butylorthophthalate; Monocizer dbp; Plasthall dbp; Dibutyl-1,2-benzenedicarboxylate; Dibutylphthatlate; Vestinol c; Hatco dbp; Palatinol DBP; NSC 6370; di-n-butyl phthalate (DBuP); Corflex 440; Morflex 240; Ruifeng vp 201; Uniplex 150; Di-n-butylester kyseliny ftalove; CHEBI:34687; Yh-1bd2; NSC-6370; 1,2-Benzenedicarboxylic acid, 1,2-dibutyl ester; o-Benzenedicarboxylic acid dibutyl ester; 1,2-Benzenedicarboxylic acid dibutyl ester; CHEMBL272485; DTXSID2021781; Benzene-o-dicarboxylic acid, di-n-butyl ester; Vp-201; 2286E5R2KE; Benzenedicarboxylic acid dibutyl ester; 1,2-dibutyl benzene-1,2-dicarboxylate; DSSTox_CID_1781; Dibutyl ester of 1,2-benzenedicarboxylic acid; DSSTox_RID_76324; DSSTox_GSID_21781; Phthalate, dibutyl-; Caswell No. 292; nutyl phthalate; dibutyl phthalate (DBP); Phthalate, Butyl; CAS-84-74-2; Phthalate, Dibutyl; CCRIS 2676; HSDB 922; Di n Butyl Phthalate; RAPIDCELLtrade markP; Dibutyl phthalate [NF]; SR-05000001549; EINECS 201-557-4; RCRA waste no. U069; EPA Pesticide Chemical Code 028001; BRN 1914064; Di-n-butylester kyseliny ftalove [Czech]; Bufa; UNII-2286E5R2KE; AI-3-00283; Dibutyll phthalate; MFCD00009441; Benzenedicarboxylic acid, dibutyl ester; Spectrum_001975; Di(1-butyl) phthalate; SpecPlus_000628; Dibutyl phthalate, 99%; Spectrum3_000874; Spectrum4_000714; Spectrum5_002068; Epitope ID:138714; EC 201-557-4; WLN: 4OVR BVO2; Dibutyl phthalate, >=99%; SCHEMBL24051; BSPBio_002547; KBioGR_001267; KBioSS_002541; SPECTRUM330086; MLS002177802; BIDD:ER0641; DivK1c_006724; DIBUTYL PHTHALATE [II]; DIBUTYL PHTHALATE [MI]; Phthalic acid, bis-butyl ester; GTPL6295; DIBUTYL PHTHALATE [HSDB]; DIBUTYL PHTHALATE [INCI]; KBio1_001668; KBio2_002532; KBio2_005100; KBio2_007668; KBio3_002047; BUTYL PHTHALATE [WHO-DD]; NSC6370; DIBUTYL PHTHALATE [MART.]; Dibutyl phthalate, AR, >=99%; Dibutyl phthalate, LR, >=98%; Dibutyl 1, 2-benzenedicarboxylate; HMS2091E09; HMS3041E18; Pharmakon1600-00330086; DIBUTYL PHTHALATE [USP-RS]; BCP24796; HY-Y0304; ZINC1693431; Dibutyl phthalate, Selectophore(TM); Tox21_201729; Tox21_300980; BBL011532; BDBM50371946; NSC755894; STL146650; AKOS005720807; CCG-230933; DB13716; NSC-755894; DIBUTYL PHTHALATE [EP MONOGRAPH]; NCGC00090769-01; NCGC00090769-02; NCGC00090769-03; NCGC00090769-04; NCGC00090769-05; NCGC00090769-06; NCGC00090769-07; NCGC00090769-08; NCGC00090769-09; NCGC00254882-01; NCGC00259278-01; SMR000777923; SBI-0052568.P002; CS-0013564; Dibutyl phthalate, ReagentPlus(R), >=99%; FT-0624680; P0292; S5377; EN300-77394; Dibutyl phthalate, SAJ special grade, >=98.0%; Q415612; J-503795; SR-05000001549-1; SR-05000001549-3; BRD-K73477617-001-01-0; BRD-K73477617-001-04-4; Dibutyl phthalate, PESTANAL(R), analytical standard; F0001-2134; Z277540112; Dibutyl phthalate, certified reference material, TraceCERT(R); Dibutyl phthalate, European Pharmacopoeia (EP) Reference Standard; Dibutyl phthalate, United States Pharmacopeia (USP) Reference Standard; Dibutyl Phthalate, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 84-74-2
PubChem CID 3026
ChEMBL ID CHEMBL272485
*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: 4.7
HBD: 0 HBA: 4
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.525

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.489 MDCK Permeability: 0.00003270
Pgp-inhibitor: 0.341 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.995
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.043 Plasma Protein Binding (PPB): 94.12%
Volume Distribution (VD): 1.084 Fu: 3.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.415
CYP2C19-inhibitor: 0.908 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.751 CYP2C9-substrate: 0.468
CYP2D6-inhibitor: 0.604 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.476 CYP3A4-substrate: 0.116

ADMET: Excretion

Clearance (CL): 12.528 Half-life (T1/2): 0.297

ADMET: Toxicity

hERG Blockers: 0.221 Human Hepatotoxicity (H-HT): 0.005
Drug-inuced Liver Injury (DILI): 0.287 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.711 Carcinogencity: 0.087
Eye Corrosion: 0.037 Eye Irritation: 0.987
Respiratory Toxicity: 0.028
*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
ENC000158 0.809 D06ORU 0.388
ENC000669 0.797 D0H2SY 0.360
ENC000300 0.767 D0N6CR 0.357
ENC000164 0.733 D0K8CI 0.357
ENC000157 0.732 D0P5GE 0.337
ENC000586 0.708 D08HQK 0.329
ENC000291 0.659 D0Q7ZG 0.326
ENC001801 0.640 D0E9WO 0.320
ENC000301 0.639 D0GY5Z 0.319
ENC001800 0.622 D07NAJ 0.313
*Note: the compound similarity was calculated by RDKIT.