EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3AF7Z8794Q
EPA CompTox	DTXSID6060559

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3AF7Z8794Q

EPA CompTox

DTXSID6060559


InChI Key	JBOPQACSHPPKEP-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c[nH]c2c1cccc2
InChI	InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3

InChI Key

JBOPQACSHPPKEP-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c[nH]c2c1cccc2

InChI

InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3

Property Name	Value
Molecular Formula	C10H9N1O2
Molecular Weight	175.06
AlogP	2.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	42.09
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H9N1O2

Molecular Weight

175.06

AlogP

2.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

42.09

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	608-08-2
NORMAN SUSDAT
FDA SRS	3AF7Z8794Q
PubChem	11841
ChemSpider	11348.0

Resources

Reference

CAS NUMBER

608-08-2

NORMAN SUSDAT

FDA SRS

3AF7Z8794Q

PubChem

11841

ChemSpider

11348.0

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

3-INDOXYL ACETATE

Structure

Physicochemical Descriptors

Cross References