EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y5PPR8E6AA
EPA CompTox	DTXSID40234443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y5PPR8E6AA

EPA CompTox

DTXSID40234443


InChI Key	RGWHLIHIFDDLTL-UHFFFAOYSA-N
Smiles	Nc1c(cc(NC(=O)c2cc(N)c(O)cc2)cc1)C(=O)O
InChI	InChI=1S/C14H13N3O4/c15-10-3-2-8(6-9(10)14(20)21)17-13(19)7-1-4-12(18)11(16)5-7/h1-6,18H,15-16H2,(H,17,19)(H,20,21)

InChI Key

RGWHLIHIFDDLTL-UHFFFAOYSA-N

Smiles

Nc1c(cc(NC(=O)c2cc(N)c(O)cc2)cc1)C(=O)O

InChI

InChI=1S/C14H13N3O4/c15-10-3-2-8(6-9(10)14(20)21)17-13(19)7-1-4-12(18)11(16)5-7/h1-6,18H,15-16H2,(H,17,19)(H,20,21)

Property Name	Value
Molecular Formula	C14H13N3O4
Molecular Weight	287.09
AlogP	1.89
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	142.16
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H13N3O4

Molecular Weight

287.09

AlogP

1.89

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

142.16

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85237-57-6
NORMAN SUSDAT
FDA SRS	Y5PPR8E6AA
PubChem	3020560
ChemSpider	2287415.0

Resources

Reference

CAS NUMBER

85237-57-6

NORMAN SUSDAT

FDA SRS

Y5PPR8E6AA

PubChem

3020560

ChemSpider

2287415.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINO-5-((3-AMINO-4-HYDROXYBENZOYL)AMINO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References