EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YXK7U33A62
EPA CompTox	DTXSID7062877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YXK7U33A62

EPA CompTox

DTXSID7062877


InChI Key	CAXIQKXPSQYDIR-UHFFFAOYSA-N
Smiles	CC(C)C(=O)/C=C/c1ccccc1
InChI	InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

InChI Key

CAXIQKXPSQYDIR-UHFFFAOYSA-N

Smiles

CC(C)C(=O)/C=C/c1ccccc1

InChI

InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

Property Name	Value
Molecular Formula	C12H14O1
Molecular Weight	174.1
AlogP	2.92
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H14O1

Molecular Weight

174.1

AlogP

2.92

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	10596-48-2
NORMAN SUSDAT
FDA SRS	YXK7U33A62
PubChem	18479
ChemSpider	17452.0

Resources

Reference

CAS NUMBER

10596-48-2

NORMAN SUSDAT

FDA SRS

YXK7U33A62

PubChem

18479

ChemSpider

17452.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-PENTEN-3-ONE, 4-METHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References