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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30959
CHEMBL30959
Compound Name DODECANE
ChEMBL Synonyms Dodecane
Max Phase 0
Trade Names
Molecular Formula C12H26

Additional synonyms for CHEMBL30959 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCC
Standard InChI InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Standard InChI Key SNRUBQQJIBEYMU-UHFFFAOYSA-N

Structural Alerts

There are 9 structural alerts for CHEMBL30959. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL30959

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
170.3 170.2035 5.85 9 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.82 6.82 0 12 0.38

Compound Cross References

ChemSpider ChemSpider:SNRUBQQJIBEYMU-UHFFFAOYSA-N
PubChem SID: 144213920 SID: 29217770
Wikipedia Dodecane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30959



ACToR 64771-71-7 112-40-3 129813-67-8 93685-81-5
ChEBI 28817
DrugBank DB02771
eMolecules 495612
FDA SRS 11A386X1QH
Human Metabolome Database HMDB31444
IBM Patent System AC29790F32B7B1424D5D085482BA90B5
IBM Patents US5879517 EP0881222A1 WO2010037069A2 EP2249926A2 US6765380 EP0643573A1 EP2115267A2 EP0488397B1 US20060258883 US5288805 EP1491620A1 EP0480812A1 US4885339 EP0822801A1 US7057168 US6210783 EP0539181B1 US4605590 US20060068091 EP0601067A1 US7067563 WO1999067232A2 EP0747339A1 EP0975618A1 US20040210056 US20020171619 US20020076361 EP0276667A2 US20030045668 EP1681267A1 US20090038087 EP0731159A2 EP0279863B1 US20050096398 US5897859 EP0735082A3 US7504130 US4694065 US20080233064 US5876851 WO1994023191A1 US20080213557 EP0846184B1 EP1171479A1 EP0803766A1 US7300139 EP1709112A1 WO2010070109A1 US20040266301 EP2205201A2 US20090295765 US5840647 EP1701928A1 EP1815841A1 EP0421441A2 EP0685498B1 US6197862 EP2257143A1 US7667232 US3981844 EP1452174A1 EP1400558A1 EP1907343A2 US5213934 EP1925356A1 EP0770874A3 EP2252375A1 US20010051734 US20040202818 US20090221777 EP1004659A2 EP1513569A1 WO1998010852A1 US6313225 US5876617 US4412086 EP1226438B1 WO1997035662A1 WO2008041196A1 EP0102920A1 US20100323168 EP1243605A1 US20080249328 US7829140 US20050288320 WO2003093439A2 EP0452266A2 US20050070672 US5998211 EP1639161A1 WO1998032420A1 US7834025 US20090139134 US6806341 EP0057871A2 US7842497 US4007787 EP1794315A2 US20070142680 EP0333497A2
KEGG Ligand C08374
Mcule MCULE-3947157412
Nikkaji J1.995J
NMRShiftDB 30000180
PDBe D12
PubChem 8182
PubChem: Thomson Pharma 15321893
SureChEMBL SCHEMBL27754
ZINC ZINC01531085

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