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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1437285
CHEMBL1437285
Compound Name CHRYSANTHEMIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H16O2

Additional synonyms for CHEMBL1437285 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CC1C(C(=O)O)C1(C)C)C
Standard InChI InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H ...
Download InChI
Standard InChI Key XLOPRKKSAJMMEW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1437285

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
168.2 168.115 2.18 2 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.9 - 2.19 -.28 0 12 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL1437285. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLOPRKKSAJMMEW-UHFFFAOYSA-N
PubChem SID: 26747809 SID: 76632

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1437285



ACToR 87746-79-0 705-16-8 26771-11-9 26771-06-2 2935-23-1 22467-79-4 4638-92-0 2259-14-5 10453-89-1
Brenda 102621 129341
ChEBI 3680
eMolecules 979218
IBM Patent System 60F5320F128AA2F46E3515BAFF2D12A5
LINCS LSM-21601
Mcule MCULE-4506773274
Metabolights MTBLC3680
MolPort MolPort-001-785-569
Nikkaji J10.459K
PubChem 2743
PubChem: Thomson Pharma 14916256
SureChEMBL SCHEMBL62874

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