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Basic Information
Basic Information
Structure Compound Image
ID TCMI07767
Ingredient name Bis(2-ethylhexyl) phthalate
Formula C24H38O4
PubChem CID 8343
InChIKey BJQHLKABXJIVAM-UHFFFAOYSA-N
IUPAC name bis(2-ethylhexyl) benzene-1,2-dicarboxylate
Canonical SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Isomeric SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 390.564 Volume 437.082 Density 0.893
nHA 4 nHD 0 nRot 16
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.968 fChar 0 nRig 8
Flexibility 2 Stereo Centers 2 TPSA 52.6
logS -5.0 logP logD 6.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 390.564 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 16 Yes
Quantitative estimation of drug-likeness  :  0.343
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.204 H-HT 0.019 DILI 0.05
AMES 0.004 Rat Oral Acute Toxicity 0.002 FDAMDD 0.078
Skin Sensitization 0.943 Carcinogencity 0.557 Eye Corrosion 0.06
Eye Irritation 0.968 Respiratory Toxicity 0.105 Bioconcentration Factors 1.18
IGC50 5.589 LC50FM LC50DM 5.994
NR-AR 0.017 NR-AR-LBD 0.009 NR-AhR 0.011
NR-Aromatase 0.032 NR-ER 0.306 NR-ER-LBD 0.173
NR-PPAR-gamma 0.01 SR-ARE 0.015 SR-ATAD5 0.003
SR-HSE 0.223 SR-MMP 0.189
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14180 Malignant neoplasm of ovary 9.8734996081e-13
TCMD15887 MYELOPROLIFERATIVE SYNDROME, TRANSIENT 9.8972441925e-03
TCMD06277 Deep Vein Thrombosis 9.9065076432e-09
TCMD19833 Pulmonary Alveolar Proteinosis 9.9155036122e-07
TCMD19953 Pustulosis of Palms and Soles 9.9155036122e-07
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