EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RU9B2LGP52
EPA CompTox	DTXSID701271475

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RU9B2LGP52

EPA CompTox

DTXSID701271475


InChI Key	AXICCPYRMWRPMS-VOTSOKGWSA-N
Smiles	O=C(C=CC=1C=CC=CC1)N2CCOCC2
InChI	InChI=1/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2

InChI Key

AXICCPYRMWRPMS-VOTSOKGWSA-N

Smiles

O=C(C=CC=1C=CC=CC1)N2CCOCC2

InChI

InChI=1/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2

Property Name	Value
Molecular Formula	C13H15NO2
Molecular Weight	217.11
AlogP	1.56
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H15NO2

Molecular Weight

217.11

AlogP

1.56

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

29.54

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	21497-11-0
NORMAN SUSDAT
FDA SRS	RU9B2LGP52
PubChem	691098

Resources

Reference

CAS NUMBER

21497-11-0

NORMAN SUSDAT

FDA SRS

RU9B2LGP52

PubChem

691098

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

4-(1-OXO-3-PHENYLALLYL)MORPHOLINE

Structure

Physicochemical Descriptors

Cross References