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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

Structural Alerts

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

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

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
ChEBI 3680
eMolecules 979218
IBM Patent System 60F5320F128AA2F46E3515BAFF2D12A5
IBM Patents EP1203760A1 US4762835 EP0270095A2 US20060088564 US20030049297 US7007861 EP0124404A1 WO1992002482A1 US20080092256 WO2001065941A1 US4118505 US20060115508 US3943167 US4162366 US20020177718 US4250326 US4816038 US20040035409 EP0299760A1 US20060247323 US4473703 US7168630 WO2002080675A1 EP2186794A1 US4299967 WO1992002283A1 US4681953 US4376786 US4594355 US20040220199 WO2001052646A2 US5147645 US4948395 US4007258 US20020022014 US6903093 US6838473 US4668666 EP0233288A1 US4317834 US20040180881 WO1999054324A1 WO2001037662A1 US20050170025 US3943239 EP0564945B1 US4609646 EP0021382A1 WO2009005110A2 US3993774 US20020129406 US4115492 US4000266 US6670500 US20050059657 EP0117563A2 US3989654 US6489505 US5443978 US4408066 US4999451 US6703528 US20040176368 EP1408745A2 US4252739 US6593273 US6410741 WO2008143338A1 US7288674 US6986898 EP0024797A1 US4760143 EP0842137B1 US20060026817 US4153626 US20030195119 US4182906 US20080039551 US20030044326 US7537777 US6660690 US4696944 EP0261824A1 EP0040742A1 US20070299038 US4091010 US20060115507 EP1473275A1 WO2009064025A1 US4668511 US20100286265 WO2001078488A2 WO2007141391A1 US4335057 EP0023075A1 EP2061312A2 EP0155765A1 US4281170 US20060226249 US5298623
LINCS LSM-21601
Mcule MCULE-4506773274
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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