(Bis(2-ethylhexyl) benzene-1,2-dicarboxylate






Names

    • Bis(2-ethylhexyl)Phthalate-13C6
    • G60886
    • Dioctyl phthalate, 99%
    • HSDB 339
    • NSC-17069
    • Phthalic Acid Bis(2-ethylhexyl) Ester
    • BIS(2-ETHYLHEXYL)PHTHALATE [HSDB]
    • Kodaflex DEHP
    • Sansocizer R 8000
    • Good-rite gp 264
    • Sicol 150
    • Hatco DOP
    • Di-2-ethylhexyl phthalate
    • Bis(2-ethylhexyl)ester phthalic acid
    • WLN: 4Y2 & 1OVR BVO1Y4 & 2
    • 1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester
    • DEHP [MI]
    • Caswell No. 392K
    • Bis(2-ethylhexyl) phthalate 100 microg/mL in Methanol
    • DI(2-ETHYLHEXYL)PHTHALATE [IARC]
    • Union carbide flexol 380
    • Reomol D 79P
    • 1,2-Benzenedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
    • CHEBI:17747
    • Epitope ID:140107
    • Flexol plasticizer DOP
    • DAF 68
    • 352431-42-6
    • Jayflex DOP
    • NSC17069
    • Phthalic acid dioctyl ester
    • 1, bis(ethylhexyl) ester
    • Eviplast 80
    • Palatinol AH-L
    • BIS-(2-ETHYLHEXYL) PHTHALATE
    • EN300-93410
    • DOF [Russian plasticizer]
    • NCI-C52733
    • BIS(2-ETHYLHEXYL PHTHALATE)-
    • s3360
    • EC 204-211-0
    • Benzenedicarboxylic acid, bis(2-ethylhexyl) ester
    • 117-81-7
    • DTXCID70607
    • Di(2-ethylhexyl) o-phthalate
    • Bisoflex DOP
    • Di(2-ethylhexyl)phthalate
    • Platinol dop
    • PLASTIC ADDITIVE 14
    • Bis(2-ethylhexyl) phthalate 5000 microg/mL in Methanol
    • NCGC00091499-06
    • Truflex DOP
    • Plasthall DOP
    • 1,2-Benzenedicarboxylic acid bis-(1-ethylhexyl) ester
    • Plastic additive 01, European Pharmacopoeia (EP) Reference Standard
    • Bis(2-ethylhexyl) phthalate, SAJ first grade, >=98.0%
    • Ergoplast FDO-S
    • NCGC00091499-07
    • Rcra waste number U028
    • CCRIS 237
    • CS-0014050
    • Behp
    • Bis-(2-ethylhexyl)ester kyseliny ftalove (czech)
    • Plastic additive 14, United States Pharmacopeia (USP) Reference Standard
    • Vinicizer 80
    • 2-Ethylhexyl phthalate
    • Sconamoll DOP
    • Fleximel
    • Palatinol AH
    • HY-B1945
    • Bis(2-ethylhexyl) phthalate, PESTANAL(R), analytical standard
    • DOP
    • Di(2-ethylhexyl)orthophthalate
    • P0297
    • CAS-117-81-7
    • Flexol DOP
    • Compound 889
    • Tox21_400084
    • UNII-C42K0PH13C
    • Corflex 400
    • BIS(2-ETHYLHEXYL)PHTHALATE
    • 8033-53-2
    • NSC 17069
    • HMS2233C15
    • 1ST1125-1000
    • F0001-0292
    • BRD-A89471977-001-05-2
    • Ethyl hexyl phthalate
    • DTXSID5020607
    • Di(2-Ethylhexyl phthalate)
    • Bis(2-ethylhexyl) o-phthalate
    • MLS002454397
    • BIS(2-ETHYLHEXYL) PHTHALATE-D38
    • Kodaflex DOP
    • Bis(2-ethylhexyl) phthalate Solution in Hexane, 1000mug/mL
    • Platinol ah
    • 1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate
    • Diplast O; ESBO-D 82; Ergoplast FDO; Ergoplast FDO-S; Etalon
    • Nuoplaz dop
    • Phthalic acid bis(2-ethylhexyl ester)
    • (Bis(2-ethylhexyl) benzene-1,2-dicarboxylate
    • SCHEMBL20271
    • SMR000777878
    • MLS001333174
    • 82208-43-3
    • Bis(2-ethylhexyl) phthalate, Selectophore(TM)
    • Vestinol AH
    • 15495-94-0
    • benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester
    • Bis(2-ethylhexyl) benzene-1,2-dicarboxylate
    • AI3-04273
    • EPA Pesticide Chemical Code 295200
    • Octyl phthalate
    • Di(2-ethylhexyl) orthophthalate
    • Palatinol DOP
    • Pittsburgh PX-138
    • 50885-87-5
    • SCHEMBL21733281
    • DB-208351
    • Bis(2-ethylhexyl) phthalate, certified reference material, TraceCERT(R)
    • DIOCTYLPHTHALATE [II]
    • MFCD00009493
    • RCRA waste no. U028
    • Monocizer DOP
    • Mollan O
    • EINECS 204-211-0
    • C42K0PH13C
    • Staflex DOP
    • Phthalic acid di(2-ethylhexyl) ester
    • Phthalic acid, bis-2-ethylhexyl ester 10 microg/mL in Cyclohexane
    • 1ST1125
    • InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H
    • Diethylhexylphthalate (Bis-(2-ethylhexyl) Phthalate)
    • 1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester
    • Bisoflex 81
    • NCGC00091499-04
    • Ethylhexyl phthalate
    • Hatcol dop
    • HMS3374J09
    • Etalon
    • Dioctyl phthalate, >=99.5%
    • Bis-(2-ethylhexyl)ester kyseliny ftalove [Czech]
    • Q418492
    • Reomol dop
    • Diacizer DOP
    • NCGC00091499-02
    • BRN 1890696
    • Bis(ethylhexyl) phthalate
    • DEHP (Standard)
    • Diethylhexylphthalate; Bis-(2-ethylhexyl) Phthalate; Plastic additive 01; DEHP
    • Di-(2-ethylhexyl) phthalate
    • Diethylhexyl phthalate
    • Ergoplast FDO
    • MLS001333173
    • Z1267670415
    • NS00010909
    • HY-B1945R
    • Bis(2-ethylhexyl) phthalate
    • Phthalic acid, bis(2-ethylhexyl) ester
    • WLN: 8OVR BVO8
    • DEHP
    • 1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester, labeled with carbon-14
    • AKOS024318875
    • C03690
    • RC plasticizer DOP
    • Sansocizer DOP
    • Bis(2-ethylhexyl) 1,2-benzenedicarboxylate
    • Witcizer 312
    • Di(ethylhexyl) phthalate
    • Merrol DOP
    • NCGC00091499-01
    • Eviplast 81
    • Di-2-ethylhexylphthalate
    • Di(2-ethylhexyl) phthalate
    • Bis(2-ethylhexyl) 1, 2-benzenedicarboxylate
    • Etalon (plasticizer)
    • Phthalic acid, bis-2-ethylhexyl ester
    • 14C -DEHP
    • Hercoflex 260
    • Di(2-ethylhexyl)phthalate (DEHP)
    • Octoil
    • CHEMBL1242017
    • PLASTIC ADDITIVE 14 [USP-RS]
    • Dioctylphthalate
    • NCGC00091499-05
    • 1,2-Benzenedicarboxylic acid, bis-(1-ethylhexyl) ester
    • Di-sec-octyl phthalate
    • Bis-(2-ethylhexyl)ester kyseliny ftalove
    • Vinycizer 80

Attributes

  • Canonical SMILES

    CCCCC(CC)COC(=O)/C1=C/C=C\CC1C(O)OCC(CC)CCCC

  • InChI

    InChI=1S/C24H42O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15,19-20,22,24,26H,5-10,13-14,16-18H2,1-4H3

  • Molecule Class: Minor compounds
  • TPSA: 55.760000000000005
  • #RotBonds: 15
  • MW: 394.5960000000003
  • HBD: 1
  • HBA: 4
  • logP: 5.799900000000006
  • Chemical Formula: C24H42O4


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. bufalina China 403123 Cai20170220

External Databases


References

  • Chemical Constituents from Tabernaemontana bufalina Lour. Chem Biodivers, 2019 (PMID 30411487).

Compound-Protein Relationships

Compound Activities

    • Cytotoxicity

Predicted NMR Spectral Data


Predicted MS Fragmentation Pattern

    N.B.: It is recommended to zoom in on a specific area of an MS plot before hovering on a peak.


Predicted ADMET Properties

    Property Model Name Predicted Value

    Absorption Caco-2 (logPaap) -4.65
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.49
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.1

    Distribution Blood-Brain Barrier (Central Nervous System) -2.43
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.88
    Plasma Protein Binding 28.68
    Steady State Volume of Distribution 2.22

    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Inhibitor
    CYP 1A2 substrate Non-Substrate
    CYP 2C19 Inhibitor Non-Inhibitor
    CYP 2C19 substrate Non-Substrate
    CYP 2C9 Inhibitor Non-Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Non-Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor

    Excretion Clearance 6.64
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs

    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 0.85
    Biodegradation Safe
    Carcinogenesis Toxic
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose 0.57
    Liver Injury II Safe
    hERG Blockers Safe
    Daphnia Maga 6.45
    Micronucleos Safe
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Safe
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Safe
    NR-PPAR-gamma Safe
    NR-TR Safe
    T. Pyriformis -2.31
    Rat (Acute) 1.71
    Rat (Chronic Oral) 2.2
    Fathead Minnow 4.23
    Respiratory Disease Safe
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Toxic
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe

    General Properties Boiling Point 381.11
    Hydration Free Energy -4.27
    Log(D) at pH=7.4 5.97
    Log(P) 7.79
    Log S -5.84
    Log(Vapor Pressure) -6.19
    Melting Point -38.57
    pKa Acid 9.44
    pKa Basic 4.95