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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1235351
CHEMBL1235351
Compound Name PIMELIC ACID
ChEMBL Synonyms Pimelic acid
Max Phase 0
Trade Names
Molecular Formula C7H12O4

Additional synonyms for CHEMBL1235351 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCCCC(=O)O
Standard InChI InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,1 ...
Download InChI
Standard InChI Key WLJVNTCWHIRURA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1235351

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
160.2 160.0736 1.11 6 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
4.43 - .18 -4.45 0 11 0.57

Structural Alerts

There are 3 structural alerts for CHEMBL1235351. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WLJVNTCWHIRURA-UHFFFAOYSA-N
PubChem SID: 144208369

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1235351



ACToR 111-16-0
Brenda 15923 97379 15922 44221
ChEBI 30531
ChemicalBook CB3329360
DrugBank DB01856
eMolecules 530979
EPA CompTox Dashboard DTXSID5021598
FDA SRS BZQ96WX25F
Human Metabolome Database HMDB0000857
IBM Patent System 77BE97D730A9050F620B24867B125721
KEGG Ligand C02656
LipidMaps LMFA01170051
Mcule MCULE-9618389016
Metabolights MTBLC30531
MolPort MolPort-001-770-014
Nikkaji J5.105E
NMRShiftDB 10016799
PDBe PML
PubChem 385
PubChem: Thomson Pharma 14772421
SureChEMBL SCHEMBL6044
ZINC ZINC000001529489

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