EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CW3P2K55C8
EPA CompTox	DTXSID90229127

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CW3P2K55C8

EPA CompTox

DTXSID90229127


InChI Key	KIRXEYNVGWVPRO-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(CCc2ccccc2)cc1
InChI	InChI=1S/C16H16O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3

InChI Key

KIRXEYNVGWVPRO-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(CCc2ccccc2)cc1

InChI

InChI=1S/C16H16O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3

Property Name	Value
Molecular Formula	C16H16O1
Molecular Weight	224.12
AlogP	3.67
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H16O1

Molecular Weight

224.12

AlogP

3.67

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	785-78-4
NORMAN SUSDAT
FDA SRS	CW3P2K55C8
PubChem	69918
ChemSpider	63113.0

Resources

Reference

CAS NUMBER

785-78-4

NORMAN SUSDAT

FDA SRS

CW3P2K55C8

PubChem

69918

ChemSpider

63113.0

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-(4-(2-PHENYLETHYL)PHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References