DIBP

Basic Info

FADB-China IDC0075
Substance NamePhthalate esters
Substance Chinese Name邻苯二甲酸酯类物质
Molecular NameDIBP
Molecular Chinese Name邻苯二甲酸二异丁酯
2D StructureNo image
CAS Number84-69-5
PubChem CID6782
FormulaC16H22O4
IUPAC NameBis(2-methylpropyl) benzene-1,2-dicarboxylate
InChI KeyMGWAVDBGNNKXQV-UHFFFAOYSA-N
InChIInChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
Canonical SMILES

CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C

Isomeric SMILES

CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesThickening
Molecular Synonyms
        
            DIISOBUTYL PHTHALATE
        
            84-69-5
        
            Palatinol IC
        
            DIBP
        
            Isobutyl phthalate
        
            Hexaplas M/1B
        
            Kodaflex DIBP
        
            Di-iso-butyl phthalate
        
            Phthalic acid, diisobutyl ester
        
            Phthalic Acid Diisobutyl Ester
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:03

Properties

Property NameProperty Value
Molecular Weight278.34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Complexity290
Monoisotopic Mass278.15180919
Exact Mass278.15180919
XLogP4.1
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+0.9308
Human Intestinal AbsorptionHIA+0.9745
Caco-2 PermeabilityCaco2+0.7151
P-glycoprotein SubstrateNon-substrate0.6465
P-glycoprotein InhibitorNon-inhibitor0.7684
Non-inhibitor0.8162
Renal Organic Cation TransporterNon-inhibitor0.8914
Distribution
Subcellular localizationMitochondria0.8897
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8206
CYP450 2D6 SubstrateNon-substrate0.8820
CYP450 3A4 SubstrateNon-substrate0.6097
CYP450 1A2 InhibitorNon-inhibitor0.5666
CYP450 2C9 InhibitorNon-inhibitor0.6604
CYP450 2D6 InhibitorNon-inhibitor0.9218
CYP450 2C19 InhibitorNon-inhibitor0.7906
CYP450 3A4 InhibitorNon-inhibitor0.8983
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7003
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9738
Non-inhibitor0.9621
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5391
Fish ToxicityHigh FHMT0.9862
Tetrahymena Pyriformis ToxicityHigh TPT0.9669
Honey Bee ToxicityHigh HBT0.6573
BiodegradationReady biodegradable0.6348
Acute Oral ToxicityIV0.7836
Carcinogenicity (Three-class)Non-required0.5420

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5973LogS
Caco-2 Permeability1.2521LogPapp, cm/s
Rat Acute Toxicity1.2991LD50, mol/kg
Fish Toxicity0.3153pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0247pIGC50, 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)