DBEP

Basic Info

FADB-China IDC0087
Substance NamePhthalate esters
Substance Chinese Name邻苯二甲酸酯类物质
Molecular NameDBEP
Molecular Chinese Name邻苯二甲酸二（2-丁氧基）乙酯
2D StructureNo image
CAS Number117-83-9
PubChem CID8345
FormulaC20H30O6
IUPAC NameBis(2-butoxyethyl) benzene-1,2-dicarboxylate
InChI KeyCMCJNODIWQEOAI-UHFFFAOYSA-N
InChIInChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
Canonical SMILES

CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC

Isomeric SMILES

CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesThickening
Molecular Synonyms
        
            BIS(2-BUTOXYETHYL) PHTHALATE
        
            117-83-9
        
            Kesscoflex
        
            Kronisol
        
            Palatinol K
        
            Kesscoflex BCP
        
            Butyl glycol phthalate
        
            Dibutylglycol phthalate
        
            Plasthall DBEP
        
            Beta-Butoxyethyl phthalate
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:06

Properties

Property NameProperty Value
Molecular Weight366.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Complexity349
Monoisotopic Mass366.20423868
Exact Mass366.20423868
XLogP4.4
Formal Charge0
Heavy Atom Count26
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+0.9441
Human Intestinal AbsorptionHIA+0.9896
Caco-2 PermeabilityCaco2+0.6578
P-glycoprotein SubstrateSubstrate0.6031
P-glycoprotein InhibitorNon-inhibitor0.5711
Non-inhibitor0.8629
Renal Organic Cation TransporterNon-inhibitor0.8357
Distribution
Subcellular localizationMitochondria0.8677
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8633
CYP450 2D6 SubstrateNon-substrate0.8538
CYP450 3A4 SubstrateNon-substrate0.5984
CYP450 1A2 InhibitorNon-inhibitor0.5930
CYP450 2C9 InhibitorNon-inhibitor0.7722
CYP450 2D6 InhibitorNon-inhibitor0.8852
CYP450 2C19 InhibitorNon-inhibitor0.6179
CYP450 3A4 InhibitorNon-inhibitor0.8664
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8100
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9107
Non-inhibitor0.7564
AMES ToxicityNon AMES toxic0.7902
CarcinogensNon-carcinogens0.8036
Fish ToxicityHigh FHMT0.9921
Tetrahymena Pyriformis ToxicityHigh TPT0.9996
Honey Bee ToxicityLow HBT0.5270
BiodegradationReady biodegradable0.8296
Acute Oral ToxicityIV0.6396
Carcinogenicity (Three-class)Warning0.5129

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.7128LogS
Caco-2 Permeability1.0505LogPapp, cm/s
Rat Acute Toxicity1.6726LD50, mol/kg
Fish Toxicity0.5546pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2422pIGC50, 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)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Santicizer M-17		 

FRCD

Link


No Image

Phthalic acid, mixed esters with butyl glycolate and butanol		 

FRCD

Link


No Image

Phthalic acid, mixed esters with ethyl glycolate and ethanol		 

FRCD

Link


No Image

Butyl Phthalyl Butyl Glycolate		 

FRCD

Link


No Image

Ethyl Phthalyl Ethyl Glycolate		 

FRCD

Link


No Image

Ethoxycarbonylmethyl ethyl phthalate		 

FRCD

Link

References

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