EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U263XQR51P
EPA CompTox	DTXSID1060390

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U263XQR51P

EPA CompTox

DTXSID1060390


InChI Key	HEOVGVNITGAUKL-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)c1ccccc1
InChI	InChI=1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI Key

HEOVGVNITGAUKL-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)c1ccccc1

InChI

InChI=1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Property Name	Value
Molecular Formula	C11H14O1
Molecular Weight	162.1
AlogP	2.92
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H14O1

Molecular Weight

162.1

AlogP

2.92

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	582-62-7
NORMAN SUSDAT
FDA SRS	U263XQR51P
PubChem	68493
ChemSpider	61768.0

Resources

Reference

CAS NUMBER

582-62-7

NORMAN SUSDAT

FDA SRS

U263XQR51P

PubChem

68493

ChemSpider

61768.0

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-BUTANONE, 3-METHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References