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ChEMBL Statistics
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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

Structural Alerts

There are no structural alerts for CHEMBL371561

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

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
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
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