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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL310604
CHEMBL310604
Compound Name HOMOCYSTEINE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H9NO2S

Additional synonyms for CHEMBL310604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(CCS)C(=O)O
Standard InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
Standard InChI Key FFFHZYDWPBMWHY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL310604

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
135.2 135.0354 -3.02 3 102.11 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.24 9.27 .2 -2.31 0 8 0.36

Structural Alerts

There are 7 structural alerts for CHEMBL310604. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FFFHZYDWPBMWHY-UHFFFAOYSA-N
Wikipedia Homocysteine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL310604



ACToR 6681-97-6
BindingDB 86202
Brenda 41725 859 15688
ChEBI 17230 58065
eMolecules 518373
Human Metabolome Database HMDB0000742
IBM Patent System 317F6B1F2CB17CEA5347C13F9C8E663A
KEGG Ligand C05330
Mcule MCULE-8057550187
Metabolights MTBLC58065 MTBLC17230
MolPort MolPort-001-792-076
Nikkaji J1.203C
PubChem 778 49791978
PubChem: Thomson Pharma 15339197
SureChEMBL SCHEMBL35836

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