3,4-dihydroxyphenylacetaldehyde   

GtoPdb Ligand ID: 6632

Synonyms: DOPAL
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 152.05
XLogP 1.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=CCc1ccc(c(c1)O)O
Isomeric SMILES O=CCc1ccc(c(c1)O)O
InChI InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
InChI Key IADQVXRMSNIUEL-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-(3,4-dihydroxyphenyl)acetaldehyde
Synonyms
DOPAL
Database Links
CAS Registry No. 5707-55-1 (source: Scifinder)
GtoPdb PubChem SID 178103245
PubChem CID 119219
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Wikipedia 3,4-Dihydroxyphenylacetaldehyde