Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003012

Phytochemical name: Dopamine

Synonymous chemical names:
3-hydroxytyramine, dopamine

External chemical identifiers:
CID:CID_681, ChEMBL:CHEMBL59, ChEBI:CHEBI:18243, ZINC:ZINC000000033882, FDASRS:VTD58H1Z2X, SureChEMBL:SCHEMBL8505, MolPort-001-641-000

---

Chemical structure information

SMILES:
NCCc1ccc(c(c1)O)O

InChI:
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

InChIKey:
VYFYYTLLBUKUHU-UHFFFAOYSA-N

DeepSMILES:
NCCcccccc6)O))O

Functional groups:
CN, cO

Link to spectral information:
MSBNK-Keio_Univ-KO000579, MSBNK-Keio_Univ-KO000580, MSBNK-Keio_Univ-KO000581, MSBNK-Keio_Univ-KO000582, MSBNK-Keio_Univ-KO000583, MSBNK-Keio_Univ-KO002687, MSBNK-Keio_Univ-KO002688, MSBNK-Keio_Univ-KO003148, MSBNK-Keio_Univ-KO002690, MSBNK-Keio_Univ-KO002691, MSBNK-Keio_Univ-KO003149, MSBNK-Keio_Univ-KO003150, MSBNK-Keio_Univ-KO003151, MSBNK-Keio_Univ-KO003152, MSBNK-Osaka_Univ-OUF00207, MSBNK-Keio_Univ-KO002689, MSBNK-IPB_Halle-PB000482, MSBNK-IPB_Halle-PB000480, MSBNK-IPB_Halle-PB000479, MSBNK-Antwerp_Univ-METOX_P100502_EF88, MSBNK-Eawag-EQ329901, MSBNK-Eawag-EQ329902, MSBNK-Eawag-EQ329903, MSBNK-Eawag-EQ329904, MSBNK-IPB_Halle-PB000481, MSBNK-Eawag-EQ329906, MSBNK-Eawag-EQ329905, MSBNK-Eawag-EQ329952, MSBNK-Eawag-EQ329953, MSBNK-Eawag-EQ329954, MSBNK-Eawag-EQ329955, MSBNK-Eawag-EQ329956, MSBNK-IPB_Halle-PB000478, MSBNK-Eawag-EQ329951

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenylethylamines

NP-Likeness score: 1.145

---

Chemical structure download