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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1398949
CHEMBL1398949
Compound Name ISOPROPYLBENZENE
ChEMBL Synonyms Isopropylbenzene
Max Phase 0
Trade Names
Molecular Formula C9H12

Additional synonyms for CHEMBL1398949 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1ccccc1
Standard InChI InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
Standard InChI Key RWGFKTVRMDUZSP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1398949

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
120.2 120.0939 2.81 1 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.58 3.58 1 9 0.53

Structural Alerts

There are no structural alerts for CHEMBL1398949

Compound Cross References

ChemSpider ChemSpider:RWGFKTVRMDUZSP-UHFFFAOYSA-N
PubChem SID: 144209701 SID: 17389621 SID: 85148752

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1398949



ACToR 68411-37-0 68333-89-1 105270-05-1 98-82-8
Brenda 139989
ChEBI 34656
eMolecules 494436
EPA CompTox Dashboard DTXSID1021827
FDA SRS 8Q54S3XE7K
Human Metabolome Database HMDB0034029
IBM Patent System 00BBF23D4946DFAC7A196A894B151F33
KEGG Ligand C14396
Mcule MCULE-3652295432
MolPort MolPort-000-871-975
Nikkaji J3.581E
NMRShiftDB 10008586
PubChem 7406
PubChem: Thomson Pharma 14891472
SureChEMBL SCHEMBL6568 SCHEMBL18546123
ZINC ZINC000001648223

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