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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1261
CHEMBL1261
Compound Name CITRIC ACID
ChEMBL Synonyms Citric Acid | Urologic G | Citric Acid Monohydrate | E330
Max Phase 4 (Approved)
Trade Names Urologic G
Molecular Formula C6H8O7

Additional synonyms for CHEMBL1261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CC(=O)O)C(=O)O
Standard InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H ...
Download InChI
Standard InChI Key KRKNYBCHXYNGOX-UHFFFAOYSA-N

Molecule Features

CHEMBL1261 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

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 4 structural alerts for CHEMBL1261. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1261

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 CHEMBL1261. 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
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.304

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3720 ATP-citrate synthase Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.249

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
192.1 192.027 -1.32 5 132.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.93 - -1.2 -6.93 0 13 0.42

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A09 - DIGESTIVES, INCL. ENZYMES
A09A - DIGESTIVES, INCL. ENZYMES
A09AB - Acid preparations
A09AB04 - citric acid

ChemSpider ChemSpider:KRKNYBCHXYNGOX-UHFFFAOYSA-N
PubChem SID: 144206986 SID: 144209603 SID: 17389961 SID: 26752850 SID: 47193731
Wikipedia Citric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1261



ACToR 77-92-9 12262-73-6
BindinDB 14672
ChEBI 30769
DrugBank DB04272
eMolecules 475729
FDA SRS XF417D3PSL
Guide to Pharmacology 2478
Human Metabolome Database HMDB00094
IBM Patent System B5B6C1C0062693D7F1F9E1DC1BBB3C19
KEGG Ligand C00158
Mcule MCULE-7981253226
MolPort MolPort-001-788-314
Nikkaji J2.824J
NMRShiftDB 10008628
PDBe CIT
PharmGKB PA449021
PubChem 19782904 311 88113319
PubChem: Thomson Pharma 15322278
SureChEMBL SCHEMBL842

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