EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6M6F477VM
EPA CompTox	DTXSID60177106

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6M6F477VM

EPA CompTox

DTXSID60177106


InChI Key	CPSCIKJSJRJTMF-UHFFFAOYSA-N
Smiles	CCCC(=O)c1c[nH]c2c1cccc2
InChI	InChI=1S/C12H13NO/c1-2-5-12(14)10-8-13-11-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3

InChI Key

CPSCIKJSJRJTMF-UHFFFAOYSA-N

Smiles

CCCC(=O)c1c[nH]c2c1cccc2

InChI

InChI=1S/C12H13NO/c1-2-5-12(14)10-8-13-11-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3

Property Name	Value
Molecular Formula	C12H13N1O1
Molecular Weight	187.1
AlogP	3.15
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.86
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H13N1O1

Molecular Weight

187.1

AlogP

3.15

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.86

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	22582-67-8
NORMAN SUSDAT
FDA SRS	W6M6F477VM
PubChem	89760
ChemSpider	81018.0

Resources

Reference

CAS NUMBER

22582-67-8

NORMAN SUSDAT

FDA SRS

W6M6F477VM

PubChem

89760

ChemSpider

81018.0

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)BUTAN-1-ONE

Structure

Physicochemical Descriptors

Cross References