EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1AKG6904VP
EPA CompTox	DTXSID60143462

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1AKG6904VP

EPA CompTox

DTXSID60143462


InChI Key	GKDLTXYXODKDEA-UHFFFAOYSA-N
Smiles	CCC(=O)CC1=CC=CC=C1
InChI	InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

GKDLTXYXODKDEA-UHFFFAOYSA-N

Smiles

CCC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Property Name	Value
Molecular Formula	C10H12O1
Molecular Weight	148.09
AlogP	2.21
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H12O1

Molecular Weight

148.09

AlogP

2.21

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1007-32-5
NORMAN SUSDAT
FDA SRS	1AKG6904VP
PubChem	13879
ChemSpider	9893.0

Resources

Reference

CAS NUMBER

1007-32-5

NORMAN SUSDAT

FDA SRS

1AKG6904VP

PubChem

13879

ChemSpider

9893.0

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-PHENYL-2-BUTANONE

Structure

Physicochemical Descriptors

Cross References