Molecule ID: 4624

IUPAC Name: 5-(2-aminoethyl)benzene-1,2,4-triol

Description: The molecule is a benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has a role as a neurotoxin, a human metabolite and a drug metabolite. It is a primary amino compound, a benzenetriol and a catecholamine. It derives from a dopamine.

SMILES: NCCc1cc(O)c(O)cc1O

SELFIES: [N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]

InChI: InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: 0.2