EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OON2Y3767M
EPA CompTox	DTXSID90205461

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OON2Y3767M

EPA CompTox

DTXSID90205461


InChI Key	DWMWFFWZJCCKCS-UHFFFAOYSA-N
Smiles	CN(CC(=O)c1cccc(O)c1)Cc1ccccc1
InChI	InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3

InChI Key

DWMWFFWZJCCKCS-UHFFFAOYSA-N

Smiles

CN(CC(=O)c1cccc(O)c1)Cc1ccccc1

InChI

InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3

Property Name	Value
Molecular Formula	C16H17N1O2
Molecular Weight	255.13
AlogP	2.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	40.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H17N1O2

Molecular Weight

255.13

AlogP

2.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

40.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	56917-44-3
NORMAN SUSDAT
FDA SRS	OON2Y3767M
PubChem	92565
ChemSpider	83569.0

Resources

Reference

CAS NUMBER

56917-44-3

NORMAN SUSDAT

FDA SRS

OON2Y3767M

PubChem

92565

ChemSpider

83569.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZYLPHENYLEPHRONE

Structure

Physicochemical Descriptors

Cross References