DHXP

Basic Info

FADB-China IDC0072
Substance NamePhthalate esters
Substance Chinese Name邻苯二甲酸酯类物质
Molecular NameDHXP
Molecular Chinese Name邻苯二甲酸二己酯
2D StructureNo image
CAS Number84-75-3
PubChem CID6786
FormulaC20H30O4
IUPAC NameDihexyl benzene-1,2-dicarboxylate
InChI KeyKCXZNSGUUQJJTR-UHFFFAOYSA-N
InChIInChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
Canonical SMILES

CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

Isomeric SMILES

CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesThickening
Molecular Synonyms
        
            DIHEXYL PHTHALATE
        
            Di-n-hexyl phthalate
        
            84-75-3
        
            Di-n-hexylphthalate
        
            Phthalic Acid Di-n-hexyl Ester
        
            Phthalic acid, dihexyl ester
        
            Phthalic acid dihexyl ester
        
            N-Dihexyl phthalate
        
            Bis(n-hexyl) phthalate
        
            1,2-Benzenedicarboxylic acid, dihexyl ester
Data UploaderMinQing Cai
Update DateAug 02, 2019 10:57

Properties

Property NameProperty Value
Molecular Weight334.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Complexity320
Monoisotopic Mass334.21440945
Exact Mass334.21440945
XLogP6.9
Formal Charge0
Heavy Atom Count24
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+0.9455
Human Intestinal AbsorptionHIA+0.9770
Caco-2 PermeabilityCaco2+0.7002
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7542
Non-inhibitor0.8654
Renal Organic Cation TransporterNon-inhibitor0.8266
Distribution
Subcellular localizationMitochondria0.8914
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8622
CYP450 2D6 SubstrateNon-substrate0.8757
CYP450 3A4 SubstrateNon-substrate0.5960
CYP450 1A2 InhibitorNon-inhibitor0.6448
CYP450 2C9 InhibitorNon-inhibitor0.8318
CYP450 2D6 InhibitorNon-inhibitor0.8275
CYP450 2C19 InhibitorNon-inhibitor0.6765
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6788
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8980
Non-inhibitor0.7517
AMES ToxicityNon AMES toxic0.9504
CarcinogensNon-carcinogens0.7741
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5227
BiodegradationReady biodegradable0.7764
Acute Oral ToxicityIV0.6802
Carcinogenicity (Three-class)Warning0.5091

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.7280LogS
Caco-2 Permeability0.9491LogPapp, cm/s
Rat Acute Toxicity1.0217LD50, mol/kg
Fish Toxicity0.0302pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.8389pIGC50, 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)