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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL323348
CHEMBL323348
Compound Name DIMETHYL PHTHALATE
ChEMBL Synonyms DIMETHYLPHTHALATE | METHYL PHTHALATE | Dimethyl phthalate
Max Phase 4 (Approved)
Trade Names
Molecular Formula C10H10O4

Additional synonyms for CHEMBL323348 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccccc1C(=O)OC
Standard InChI InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H, ...
Download InChI
Standard InChI Key NIQCNGHVCWTJSM-UHFFFAOYSA-N

Sources

  • Manually Added Drugs
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL323348

Molecule Features

CHEMBL323348 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov DIMETHYL PHTHALATE
The Cochrane Collaboration DIMETHYL 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 CHEMBL323348. 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
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.772
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.766
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.492
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.472
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.408
CHEMBL5514 Huntingtin Homo sapiens 0.394
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.288



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.598
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.428
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.419
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.402
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.392
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.311
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.272
CHEMBL5514 Huntingtin Homo sapiens 0.246

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
194.2 194.0579 1.54 4 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
- - 1.7 1.7 1 14 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL323348. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03B - INSECTICIDES AND REPELLENTS
P03BX - Other insecticides and repellents
P03BX02 - dimethylphthalate

ChemSpider ChemSpider:NIQCNGHVCWTJSM-UHFFFAOYSA-N
PubChem SID: 144209343 SID: 144211362 SID: 17389503 SID: 225144196 SID: 26752743
Wikipedia Dimethyl_phthalate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL323348



ACToR 131-11-3
BindingDB 50090983
ChEBI 4609
DrugCentral 4771
eMolecules 501621
EPA CompTox Dashboard DTXSID3022455
FDA SRS 08X7F5UDJM
IBM Patent System F65B3CA927B3DDABE1DDAF9F1512AB3B
KEGG Ligand C11233
Mcule MCULE-5213082728
MolPort MolPort-000-644-140
Nikkaji J5.557C
NMRShiftDB 10008706
PubChem 8554
PubChem: Thomson Pharma 15141070
SureChEMBL SCHEMBL34630
ZINC ZINC000000391885

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