EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H5W95AY26C
EPA CompTox	DTXSID50241123

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H5W95AY26C

EPA CompTox

DTXSID50241123


InChI Key	NDZKPFBZWOSZAG-UHFFFAOYSA-N
Smiles	CC1=C(OC(=O)Cc2ccccc2)C(=O)CC1
InChI	InChI=1S/C14H14O3/c1-10-7-8-12(15)14(10)17-13(16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

InChI Key

NDZKPFBZWOSZAG-UHFFFAOYSA-N

Smiles

CC1=C(OC(=O)Cc2ccccc2)C(=O)CC1

InChI

InChI=1S/C14H14O3/c1-10-7-8-12(15)14(10)17-13(16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

Property Name	Value
Molecular Formula	C14H14O3
Molecular Weight	230.09
AlogP	2.41
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H14O3

Molecular Weight

230.09

AlogP

2.41

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94231-44-4
NORMAN SUSDAT
FDA SRS	H5W95AY26C
PubChem	16206070
ChemSpider	17334245.0

Resources

Reference

CAS NUMBER

94231-44-4

NORMAN SUSDAT

FDA SRS

H5W95AY26C

PubChem

16206070

ChemSpider

17334245.0

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

2-METHYL-5-OXOCYCLOPENT-1-EN-1-YL PHENYLACETATE

Structure

Physicochemical Descriptors

Cross References