EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B4RDY5R28N
EPA CompTox	DTXSID5065855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B4RDY5R28N

EPA CompTox

DTXSID5065855


InChI Key	SETVYNZSWPLKAO-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cc(N)cc(c1)C(O)=O
InChI	InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

InChI Key

SETVYNZSWPLKAO-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cc(N)cc(c1)C(O)=O

InChI

InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C9H10N2O3
Molecular Weight	194.07
AlogP	1.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	95.91
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10N2O3

Molecular Weight

194.07

AlogP

1.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

95.91

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	15089-84-6
NORMAN SUSDAT
FDA SRS	B4RDY5R28N
PubChem	84786
ChemSpider	76487.0

Resources

Reference

CAS NUMBER

15089-84-6

NORMAN SUSDAT

FDA SRS

B4RDY5R28N

PubChem

84786

ChemSpider

76487.0

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

BENZOIC ACID, 3-(ACETYLAMINO)-5-AMINO-

Structure

Physicochemical Descriptors

Cross References