EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YHC763JY1P
EPA CompTox	DTXSID50861582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YHC763JY1P

EPA CompTox

DTXSID50861582


InChI Key	DUUGKQCEGZLZNO-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
InChI	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

InChI Key

DUUGKQCEGZLZNO-UHFFFAOYSA-N

Smiles

C1=CC2=C(C=C1O)C(=CN2)CC(=O)O

InChI

InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

Property Name	Value
Molecular Formula	C10H9N1O3
Molecular Weight	191.06
AlogP	1.5
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	73.32
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9N1O3

Molecular Weight

191.06

AlogP

1.5

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

73.32

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	54-16-0
NORMAN SUSDAT
FDA SRS	YHC763JY1P
PubChem	1826
ChemSpider	1760.0

Resources

Reference

CAS NUMBER

54-16-0

NORMAN SUSDAT

FDA SRS

YHC763JY1P

PubChem

1826

ChemSpider

1760.0

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-HYDROXYINDOLE-3-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References