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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 Methyl Phthalate | Dimethyl Phthalate
Max Phase 0
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

Molecule Features

CHEMBL323348 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL323348

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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.746
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.721
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.437
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.435
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.318
CHEMBL5514 Huntingtin Homo sapiens 0.292
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.255



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.560
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.367
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.342
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.340
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.280
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.255

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL323348



ACToR 131-11-3
BindingDB 50090983
ChEBI 4609
eMolecules 501621
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 ZINC00391885

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