ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL371561
CHEMBL371561
Compound Name ETHYLBENZENE
ChEMBL Synonyms Ethylbenzene
Max Phase 0
Trade Names
Molecular Formula C8H10

Additional synonyms for CHEMBL371561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1ccccc1
Standard InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Standard InChI Key YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL371561

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
106.2 106.0783 2.77 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
- - 3.23 3.23 1 8 0.52

Structural Alerts

There are no structural alerts for CHEMBL371561

Compound Cross References

ChemSpider ChemSpider:YNQLUTRBYVCPMQ-UHFFFAOYSA-N
PubChem SID: 144208262 SID: 17389887
Wikipedia Ethylbenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL371561



ACToR 25837-05-2 68908-88-3 100-41-4
BindingDB 50167951
ChEBI 16101
eMolecules 475202
EPA CompTox Dashboard DTXSID3020596
FDA SRS L5I45M5G0O
Human Metabolome Database HMDB59905
IBM Patent System F4C8DA6C472E42D96607B878BAA6105F
KEGG Ligand C07111
Mcule MCULE-6974188032
MolPort MolPort-016-899-218
Nikkaji J3.192.069H J2.272.471A J3.589K
NMRShiftDB 10007824
PDBe PYJ
PubChem 7500
PubChem: Thomson Pharma 14915965
SureChEMBL SCHEMBL29
ZINC ZINC00968270

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