EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8W076B0J2D
EPA CompTox	DTXSID7020053

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8W076B0J2D

EPA CompTox

DTXSID7020053


InChI Key	XTXFAVHDQCHWCS-UHFFFAOYSA-N
Smiles	CCOc1c(N)cc(NC(=O)C)cc1
InChI	InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)

InChI Key

XTXFAVHDQCHWCS-UHFFFAOYSA-N

Smiles

CCOc1c(N)cc(NC(=O)C)cc1

InChI

InChI=1S/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H14N2O2
Molecular Weight	194.11
AlogP	2.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	67.84
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14N2O2

Molecular Weight

194.11

AlogP

2.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

67.84

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	17026-81-2
NORMAN SUSDAT
FDA SRS	8W076B0J2D
PubChem	28207
ChemSpider	26242.0

Resources

Reference

CAS NUMBER

17026-81-2

NORMAN SUSDAT

FDA SRS

8W076B0J2D

PubChem

28207

ChemSpider

26242.0

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

3-AMINO-4-ETHOXYACETANILIDE

Structure

Physicochemical Descriptors

Cross References