octopamine   Click here for help

GtoPdb Ligand ID: 2149

Comment: Please note that the two PDB links in the table above represent (R)-octopamine and (S)-octopamine respectively. All other database entries linked to above do not specify stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 66.48
Molecular weight 153.08
XLogP 0.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(c1ccc(cc1)O)O
Isomeric SMILES NCC(c1ccc(cc1)O)O
InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
InChI Key QHGUCRYDKWKLMG-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
4-(2-amino-1-hydroxyethyl)phenol
International Nonproprietary Names Click here for help
INN number INN
3653 octopamine
Database Links Click here for help
CAS Registry No. 770-05-8 (source: NCI)
ChEBI CHEBI:17134
ChEMBL Ligand CHEMBL53929
DrugCentral Ligand 3396
GtoPdb PubChem SID 135651529
PubChem CID 4581
Search Google for chemical match using the InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QHGUCRYDKWKLMG
Search PubMed clinical trials octopamine
Search PubMed titles octopamine
Search PubMed titles/abstracts octopamine
Search UniChem for chemical match using the InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QHGUCRYDKWKLMG
Wikipedia Octopamine