EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20234446

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20234446


InChI Key	COOFKYGVLDDFCE-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(cc(NC(=O)Nc2ccccc2)cc1)C(=O)O
InChI	InChI=1S/C16H15N3O4/c1-10(20)17-14-8-7-12(9-13(14)15(21)22)19-16(23)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,20)(H,21,22)(H2,18,19,23)

InChI Key

COOFKYGVLDDFCE-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(cc(NC(=O)Nc2ccccc2)cc1)C(=O)O

InChI

InChI=1S/C16H15N3O4/c1-10(20)17-14-8-7-12(9-13(14)15(21)22)19-16(23)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,20)(H,21,22)(H2,18,19,23)

Property Name	Value
Molecular Formula	C16H15N3O4
Molecular Weight	313.11
AlogP	3.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	114.51
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H15N3O4

Molecular Weight

313.11

AlogP

3.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

114.51

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	85237-61-2
NORMAN SUSDAT
PubChem	3020564
ChemSpider	2287418.0

Resources

Reference

CAS NUMBER

85237-61-2

NORMAN SUSDAT

PubChem

3020564

ChemSpider

2287418.0

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-ACETAMIDO-5-(((PHENYLAMINO)CARBONYL)AMINO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References