EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9FB70C7GDI
EPA CompTox	DTXSID8059504

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9FB70C7GDI

EPA CompTox

DTXSID8059504


InChI Key	CNXZLZNEIYFZGU-UHFFFAOYSA-N
Smiles	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N
InChI	InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)

InChI Key

CNXZLZNEIYFZGU-UHFFFAOYSA-N

Smiles

CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N

InChI

InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)

Property Name	Value
Molecular Formula	C17H20N2O3
Molecular Weight	300.15
AlogP	3.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	77.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20N2O3

Molecular Weight

300.15

AlogP

3.7

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

77.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	120-00-3
NORMAN SUSDAT
FDA SRS	9FB70C7GDI
PubChem	67108
ChemSpider	60456.0

Resources

Reference

CAS NUMBER

120-00-3

NORMAN SUSDAT

FDA SRS

9FB70C7GDI

PubChem

67108

ChemSpider

60456.0

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

BENZAMIDE, N-(4-AMINO-2,5-DIETHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References