DCHP

Basic Info

FADB-China IDC0077
Substance NamePhthalate esters
Substance Chinese Name邻苯二甲酸酯类物质
Molecular NameDCHP
Molecular Chinese Name邻苯二甲酸二环己酯
2D StructureNo image
CAS Number84-61-7
PubChem CID6777
FormulaC20H26O4
IUPAC NameDicyclohexyl benzene-1,2-dicarboxylate
InChI KeyVOWAEIGWURALJQ-UHFFFAOYSA-N
InChIInChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
Canonical SMILES

C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3

Isomeric SMILES

C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesThickening
Molecular Synonyms
        
            DICYCLOHEXYL PHTHALATE
        
            84-61-7
        
            Ergoplast FDC
        
            Unimoll 66
        
            Howflex CP
        
            Phthalic Acid Dicyclohexyl Ester
        
            Phthalic acid, dicyclohexyl ester
        
            Dicyclohexyl benzene-1,2-dicarboxylate
        
            HF 191
        
            Ergoplast.fdc
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:04

Properties

Property NameProperty Value
Molecular Weight330.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Complexity381
Monoisotopic Mass330.18310932
Exact Mass330.18310932
XLogP5.2
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+0.9437
Human Intestinal AbsorptionHIA+0.9724
Caco-2 PermeabilityCaco2+0.6445
P-glycoprotein SubstrateNon-substrate0.6770
P-glycoprotein InhibitorNon-inhibitor0.5477
Non-inhibitor0.8617
Renal Organic Cation TransporterNon-inhibitor0.7859
Distribution
Subcellular localizationMitochondria0.9520
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8030
CYP450 2D6 SubstrateNon-substrate0.9047
CYP450 3A4 SubstrateNon-substrate0.5988
CYP450 1A2 InhibitorNon-inhibitor0.5931
CYP450 2C9 InhibitorInhibitor0.7219
CYP450 2D6 InhibitorNon-inhibitor0.9177
CYP450 2C19 InhibitorInhibitor0.7463
CYP450 3A4 InhibitorNon-inhibitor0.8676
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8242
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8426
Non-inhibitor0.8341
AMES ToxicityNon AMES toxic0.9294
CarcinogensNon-carcinogens0.9274
Fish ToxicityHigh FHMT0.9796
Tetrahymena Pyriformis ToxicityHigh TPT0.9622
Honey Bee ToxicityHigh HBT0.6682
BiodegradationReady biodegradable0.7562
Acute Oral ToxicityIV0.7068
Carcinogenicity (Three-class)Non-required0.6664

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0929LogS
Caco-2 Permeability0.7595LogPapp, cm/s
Rat Acute Toxicity1.0135LD50, mol/kg
Fish Toxicity-0.4007pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7002pIGC50, 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

Phthalic acid, bis (methylcyclohexyl) ester		 

National Health Commission of the People's Republic of China, OpenFoodTox

Link


No Image

1,2-Benzenedicarboxylic Acid, Mono(Dimethylcyclohexyl) Ester		 

FRCD

Link

References

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