EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5XP5R85YFD
EPA CompTox	DTXSID50175959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5XP5R85YFD

EPA CompTox

DTXSID50175959


InChI Key	BIMHWDJKNOMNLD-UHFFFAOYSA-N
Smiles	Oc1ccc2[nH]c(cc2c1)C(=O)[O-]
InChI	InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)

InChI Key

BIMHWDJKNOMNLD-UHFFFAOYSA-N

Smiles

Oc1ccc2[nH]c(cc2c1)C(=O)[O-]

InChI

InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)

Property Name	Value
Molecular Formula	C9H7N1O3
Molecular Weight	177.04
AlogP	1.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	73.32
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7N1O3

Molecular Weight

177.04

AlogP

1.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

73.32

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	21598-06-1
NORMAN SUSDAT
FDA SRS	5XP5R85YFD
PubChem	88958
ChemSpider	80269.0

Resources

Reference

CAS NUMBER

21598-06-1

NORMAN SUSDAT

FDA SRS

5XP5R85YFD

PubChem

88958

ChemSpider

80269.0

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-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References