EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B4DJA5ZB66
EPA CompTox	DTXSID10213149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B4DJA5ZB66

EPA CompTox

DTXSID10213149


InChI Key	XLXOPVQPBPLVHP-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(N)cc(N)cc1
InChI	InChI=1S/C8H11N3O/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,9-10H2,1H3,(H,11,12)

InChI Key

XLXOPVQPBPLVHP-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(N)cc(N)cc1

InChI

InChI=1S/C8H11N3O/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,9-10H2,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C8H11N3O1
Molecular Weight	165.09
AlogP	1.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	84.63
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H11N3O1

Molecular Weight

165.09

AlogP

1.46

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

84.63

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6373-15-5
NORMAN SUSDAT
FDA SRS	B4DJA5ZB66
PubChem	80760
ChemSpider	72914.0

Resources

Reference

CAS NUMBER

6373-15-5

NORMAN SUSDAT

FDA SRS

B4DJA5ZB66

PubChem

80760

ChemSpider

72914.0

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

N-(2,4-DIAMINOPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References