EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W2QY253O8S
EPA CompTox	DTXSID40198930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W2QY253O8S

EPA CompTox

DTXSID40198930


InChI Key	SKOKLDQYOKPCPU-UHFFFAOYSA-N
Smiles	NCCc1c[nH]c2c1cc(O)c(O)c2
InChI	InChI=1S/C10H12N2O2/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8/h3-5,12-14H,1-2,11H2

InChI Key

SKOKLDQYOKPCPU-UHFFFAOYSA-N

Smiles

NCCc1c[nH]c2c1cc(O)c(O)c2

InChI

InChI=1S/C10H12N2O2/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8/h3-5,12-14H,1-2,11H2

Property Name	Value
Molecular Formula	C10H12N2O2
Molecular Weight	192.09
AlogP	1.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	82.27
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12N2O2

Molecular Weight

192.09

AlogP

1.08

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

82.27

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5090-36-8
NORMAN SUSDAT
FDA SRS	W2QY253O8S
PubChem	21163
ChemSpider	19902.0

Resources

Reference

CAS NUMBER

5090-36-8

NORMAN SUSDAT

FDA SRS

W2QY253O8S

PubChem

21163

ChemSpider

19902.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5,6-DIHYDROXYTRYPTAMINE

Structure

Physicochemical Descriptors

Cross References