EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MDL73Y7NG2
EPA CompTox	DTXSID3068251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MDL73Y7NG2

EPA CompTox

DTXSID3068251


InChI Key	BYSLVGKEWPEEPI-UHFFFAOYSA-N
Smiles	NC(=O)c1c(N)ccc(Oc2ccc(N)cc2)c1
InChI	InChI=1S/C13H13N3O2/c14-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)13(16)17/h1-7H,14-15H2,(H2,16,17)

InChI Key

BYSLVGKEWPEEPI-UHFFFAOYSA-N

Smiles

NC(=O)c1c(N)ccc(Oc2ccc(N)cc2)c1

InChI

InChI=1S/C13H13N3O2/c14-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)13(16)17/h1-7H,14-15H2,(H2,16,17)

Property Name	Value
Molecular Formula	C13H13N3O2
Molecular Weight	243.1
AlogP	2.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	105.35
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H13N3O2

Molecular Weight

243.1

AlogP

2.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

105.35

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	40763-98-2
NORMAN SUSDAT
FDA SRS	MDL73Y7NG2
PubChem	170424
ChemSpider	149006.0

Resources

Reference

CAS NUMBER

40763-98-2

NORMAN SUSDAT

FDA SRS

MDL73Y7NG2

PubChem

170424

ChemSpider

149006.0

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, 2-AMINO-5-(4-AMINOPHENOXY)-

Structure

Physicochemical Descriptors

Cross References