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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL281071
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H22O

Additional synonyms for CHEMBL281071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cccc(c1O)C(C)(C)C
Standard InChI InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7- ...
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Structural Alerts

There are 1 structural alerts for CHEMBL281071. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


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
206.3 206.1671 4.39 2 20.23 NEUTRAL

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

ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.16 - 4.48 4.48 1 15 0.76

Compound Cross References

PubChem SID: 144207640 SID: 144210411
Wikipedia 2,6-Di-tert-butylphenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL281071

ACToR 128-39-2
BindinDB 50240431
eMolecules 500238
FDA SRS 21294V58PF
IBM Patent System 470E15382E68EB3AE1D96E7369CB49E7
IBM Patents EP0433746B1 US7579408 EP1937698A1 US6664208 US4590231 US3948618 US20040102629 EP1226189B1 US20060025314 EP2209388A1 US5320765 EP1861438A1 EP1710295A1 EP0667389A2 EP0320450B1 US4990688 WO1996040844A1 US4801611 US20090264673 US3953475 EP1994128A1 EP1347789B1 WO2009007446A1 US5008470 EP0976816A2 US7527351 EP1064243B1 EP0427061A2 US7169516 US6448454 US20030130406 US6855341 US20040023940 WO2000004058A1 EP1893148A1 WO2010065641A2 EP0115940A1 US6551523 US4522757 US20090082496 US6022924 US20090102907 US5363220 US5939473 US5646325 US5340815 EP0787130A1 EP1489108A1 US6630291 EP0512950B1 EP0486279B2 US4101561 EP0589427B1 EP0372409B1 EP0571947B1 EP0505883A1 EP0583778B1 EP1854442A2 EP0420266A2 EP0322004B1 US20100173812 US6121379 US5744535 US5489315 EP0784610B1 US20050043472 US4877902 EP1477470B1 EP1113027B1 US20040074012 US20100210163 WO2009064910A2 US5360854 WO1997008261A1 US20010029288 US20040049086 US4623360 US20070049768 US4161537 US5914073 EP1185541A1 US6706672 US5789836 EP1564274A1 US5599357 US20060205614 US5300544 US20050033002 WO1996029297A1 EP0614354A1 US7754304 EP1274820B1 EP0311568B1 US6348679 US20100258033 EP0053818A1 WO2010052290A1 US6500895 EP0739877A2 US20050144835
Mcule MCULE-2011063202
MolPort MolPort-000-872-054
Nikkaji J101.683K
NMRShiftDB 10008750
PubChem 31405
PubChem: Thomson Pharma 14748816
ZINC ZINC01681254

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