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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388558
CHEMBL388558
Compound Name DIETHYL PHTHALATE
ChEMBL Synonyms DIETHYL PHTHALATE
Max Phase 0
Trade Names
Molecular Formula C12H14O4

Additional synonyms for CHEMBL388558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccccc1C(=O)OCC
Standard InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/ ...
Download InChI
Standard InChI Key FLKPEMZONWLCSK-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL388558

Molecule Features

CHEMBL388558 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DIETHYL PHTHALATE
The Cochrane Collaboration DIETHYL PHTHALATE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL388558. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.977
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.971
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.948
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.862
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.734
CHEMBL5514 Huntingtin Homo sapiens 0.724
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.603
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.591
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.584
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.561
CHEMBL2392 DNA polymerase beta Homo sapiens 0.493
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.474
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.442
CHEMBL3891 Calpain 1 Homo sapiens 0.351
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.330
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.265
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.265
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.260
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.252
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 0.232



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.895
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.874
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.801
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.715
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.706
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.658
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.508
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.494
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.473
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.442
CHEMBL5514 Huntingtin Homo sapiens 0.403
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.389
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.341
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.297
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.269
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.249
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.211
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
222.2 222.0892 2.24 6 52.6 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.71 2.71 1 16 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL388558. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FLKPEMZONWLCSK-UHFFFAOYSA-N
PubChem SID: 144204601 SID: 144209072 SID: 144210503 SID: 17389050 SID: 17389634 SID: 225144200 SID: 57264375
Wikipedia Diethyl_phthalate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388558



ACToR 84-66-2
ChEBI 34698
eMolecules 501597
EPA CompTox Dashboard DTXSID7021780
FDA SRS UF064M00AF
IBM Patent System FBC6BDA8AE3A26D2384F97C8311D1F92
KEGG Ligand C14175
Mcule MCULE-8221041887
MolPort MolPort-003-905-624
Nikkaji J3.880F
NMRShiftDB 10008631
PubChem 6781
PubChem: Thomson Pharma 16885052
SureChEMBL SCHEMBL22296
ZINC ZINC00001287

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/FLKPEMZONWLCSK-UHFFFAOYSA-N spacer
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