DBP

Basic Info

FADB-China IDC0069
Substance NamePhthalate esters
Substance Chinese Name邻苯二甲酸酯类物质
Molecular NameDBP
Molecular Chinese Name邻苯二甲酸二丁酯
2D StructureNo image
CAS Number84-74-2
PubChem CID3026
FormulaC16H22O4
IUPAC NameDibutyl benzene-1,2-dicarboxylate
InChI KeyDOIRQSBPFJWKBE-UHFFFAOYSA-N
InChIInChI=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
Canonical SMILES

CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

Isomeric SMILES

CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesThickening
Molecular Synonyms
        
            Dibutyl phthalate
        
            84-74-2
        
            N-Butyl phthalate
        
            Butyl phthalate
        
            Celluflex DPB
        
            Elaol
        
            Genoplast B
        
            Palatinol C
        
            Polycizer DBP
        
            Di-n-butyl phthalate
Data UploaderMinQing Cai
Update DateAug 02, 2019 10:56

Properties

Property NameProperty Value
Molecular Weight278.34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Complexity271
Monoisotopic Mass278.15180919
Exact Mass278.15180919
XLogP4.7
Formal Charge0
Heavy Atom Count20
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9396
Human Intestinal AbsorptionHIA+0.9790
Caco-2 PermeabilityCaco2+0.7253
P-glycoprotein SubstrateNon-substrate0.5477
P-glycoprotein InhibitorNon-inhibitor0.7907
Non-inhibitor0.9557
Renal Organic Cation TransporterNon-inhibitor0.8493
Distribution
Subcellular localizationMitochondria0.8874
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8402
CYP450 2D6 SubstrateNon-substrate0.8741
CYP450 3A4 SubstrateNon-substrate0.6234
CYP450 1A2 InhibitorInhibitor0.6309
CYP450 2C9 InhibitorNon-inhibitor0.6948
CYP450 2D6 InhibitorNon-inhibitor0.8947
CYP450 2C19 InhibitorNon-inhibitor0.5341
CYP450 3A4 InhibitorNon-inhibitor0.9087
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6851
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9412
Non-inhibitor0.9260
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.7325
Fish ToxicityHigh FHMT0.9683
Tetrahymena Pyriformis ToxicityHigh TPT0.9978
Honey Bee ToxicityHigh HBT0.5568
BiodegradationReady biodegradable0.8752
Acute Oral ToxicityIV0.6453
Carcinogenicity (Three-class)Warning0.5214

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3847LogS
Caco-2 Permeability1.2000LogPapp, cm/s
Rat Acute Toxicity1.5386LD50, mol/kg
Fish Toxicity0.1252pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3204pIGC50, ug/L

Related Foods

FADB-China ID F0057
Food Image No Pictures
Food Name Emulsifier food additive\Other types of food additives or foods that use emulsifiers
Food Chinese Name 乳化剂类食品添加剂、使用乳化剂的其他类食品添加剂或食品
Food Type Processed food
References List of non-edible substances that may be illegally added in food (sixth batch)

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (sixth batch)