EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0HAT270V6U
EPA CompTox	DTXSID10220570

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0HAT270V6U

EPA CompTox

DTXSID10220570


InChI Key	VUIMBZIZZFSQEE-UHFFFAOYSA-N
Smiles	CC(=O)c1c[nH]c2c1cccc2
InChI	InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3

InChI Key

VUIMBZIZZFSQEE-UHFFFAOYSA-N

Smiles

CC(=O)c1c[nH]c2c1cccc2

InChI

InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3

Property Name	Value
Molecular Formula	C10H9N1O1
Molecular Weight	159.07
AlogP	2.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.86
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H9N1O1

Molecular Weight

159.07

AlogP

2.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.86

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	703-80-0
NORMAN SUSDAT
FDA SRS	0HAT270V6U
PubChem	12802
ChemSpider	12275.0

Resources

Reference

CAS NUMBER

703-80-0

NORMAN SUSDAT

FDA SRS

0HAT270V6U

PubChem

12802

ChemSpider

12275.0

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-ACETYLINDOLE

Structure

Physicochemical Descriptors

Cross References