EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0VE7O0Z9NZ
EPA CompTox	DTXSID3074658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0VE7O0Z9NZ

EPA CompTox

DTXSID3074658


InChI Key	JCPGMXJLFWGRMZ-UHFFFAOYSA-N
Smiles	Oc1c(cccc1)C(=O)CCc1ccccc1
InChI	InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

InChI Key

JCPGMXJLFWGRMZ-UHFFFAOYSA-N

Smiles

Oc1c(cccc1)C(=O)CCc1ccccc1

InChI

InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

Property Name	Value
Molecular Formula	C15H14O2
Molecular Weight	226.1
AlogP	3.21
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H14O2

Molecular Weight

226.1

AlogP

3.21

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3516-95-8
NORMAN SUSDAT
FDA SRS	0VE7O0Z9NZ
PubChem	77052
ChemSpider	69498.0

Resources

Reference

CAS NUMBER

3516-95-8

NORMAN SUSDAT

FDA SRS

0VE7O0Z9NZ

PubChem

77052

ChemSpider

69498.0

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-PROPANONE, 1-(2-HYDROXYPHENYL)-3-PHENYL-

Structure

Physicochemical Descriptors

Cross References