EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TX4C2KN99X
EPA CompTox	DTXSID20177107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TX4C2KN99X

EPA CompTox

DTXSID20177107


InChI Key	KMVYYLYKRGELJE-UHFFFAOYSA-N
Smiles	CCC(=O)c1c[nH]c2c1cccc2
InChI	InChI=1S/C11H11NO/c1-2-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3

InChI Key

KMVYYLYKRGELJE-UHFFFAOYSA-N

Smiles

CCC(=O)c1c[nH]c2c1cccc2

InChI

InChI=1S/C11H11NO/c1-2-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3

Property Name	Value
Molecular Formula	C11H11N1O1
Molecular Weight	173.08
AlogP	2.76
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.86
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H11N1O1

Molecular Weight

173.08

AlogP

2.76

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.86

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22582-68-9
NORMAN SUSDAT
FDA SRS	TX4C2KN99X
PubChem	89761
ChemSpider	81019.0

Resources

Reference

CAS NUMBER

22582-68-9

NORMAN SUSDAT

FDA SRS

TX4C2KN99X

PubChem

89761

ChemSpider

81019.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(1H-INDOL-3-YL)PROPAN-1-ONE

Structure

Physicochemical Descriptors

Cross References