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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1157
CHEMBL1157
Compound Name ADIPIC ACID
ChEMBL Synonyms E355 | ADIPIC ACID
Max Phase 0
Trade Names
Molecular Formula C6H10O4

Additional synonyms for CHEMBL1157 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCCC(=O)O
Standard InChI InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10 ...
Download InChI
Standard InChI Key WNLRTRBMVRJNCN-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1157

Molecule Features

CHEMBL1157 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 ADIPIC ACID
The Cochrane Collaboration ADIPIC ACID

Metabolites for CHEMBL1157

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Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
146.1 146.0579 0.72 5 74.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.39 - -.1 -4.73 0 10 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL1157. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WNLRTRBMVRJNCN-UHFFFAOYSA-N
PubChem SID: 144204669 SID: 144209359 SID: 144210662 SID: 170465352 SID: 17389662
Wikipedia Adipic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1157



ACToR 124-04-9 68937-70-2
Brenda 101796 3323 113725 1712 49894 30072
ChEBI 30832
ChemicalBook CB0718158
DrugCentral 3474
eMolecules 475002
EPA CompTox Dashboard DTXSID7021605
FDA SRS 76A0JE0FKJ
Human Metabolome Database HMDB0000448
IBM Patent System F02C8F91609B008B0C729B86BA9ACD3C
KEGG Ligand C06104
LipidMaps LMFA01170048
Mcule MCULE-1336748609
Metabolights MTBLC30832
MolPort MolPort-000-872-003
Nikkaji J10.057I
NMRShiftDB 10005723
PDBe 0L1
PubChem 22494954 196
PubChem: Thomson Pharma 15219160
SureChEMBL SCHEMBL4930
ZINC ZINC000001530348

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