EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VJ32JDU2T4
EPA CompTox	DTXSID30192967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VJ32JDU2T4

EPA CompTox

DTXSID30192967


InChI Key	AKQWEDMTPCAESO-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(cc1)N1CCOCC1
InChI	InChI=1S/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3

InChI Key

AKQWEDMTPCAESO-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(cc1)N1CCOCC1

InChI

InChI=1S/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3

Property Name	Value
Molecular Formula	C12H15N1O2
Molecular Weight	205.11
AlogP	1.73
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H15N1O2

Molecular Weight

205.11

AlogP

1.73

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

29.54

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	39910-98-0
NORMAN SUSDAT
FDA SRS	VJ32JDU2T4
PubChem	38362
ChemSpider	35161.0

Resources

Reference

CAS NUMBER

39910-98-0

NORMAN SUSDAT

FDA SRS

VJ32JDU2T4

PubChem

38362

ChemSpider

35161.0

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

ACETOPHENONE, 4'-MORPHOLINO-

Structure

Physicochemical Descriptors

Cross References