EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FTJ2WMR56D
EPA CompTox	DTXSID40213233

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FTJ2WMR56D

EPA CompTox

DTXSID40213233


InChI Key	GPQHBELCRDGQQZ-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Nc2ccc(Nc3ccc(O)cc3)cc2)cccc1
InChI	InChI=1S/C19H16N2O3/c22-16-11-9-14(10-12-16)20-13-5-7-15(8-6-13)21-18-4-2-1-3-17(18)19(23)24/h1-12,20-22H,(H,23,24)

InChI Key

GPQHBELCRDGQQZ-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Nc2ccc(Nc3ccc(O)cc3)cc2)cccc1

InChI

InChI=1S/C19H16N2O3/c22-16-11-9-14(10-12-16)20-13-5-7-15(8-6-13)21-18-4-2-1-3-17(18)19(23)24/h1-12,20-22H,(H,23,24)

Property Name	Value
Molecular Formula	C19H16N2O3
Molecular Weight	320.12
AlogP	4.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	81.59
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H16N2O3

Molecular Weight

320.12

AlogP

4.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

81.59

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	6379-19-7
NORMAN SUSDAT
FDA SRS	FTJ2WMR56D
PubChem	80789
ChemSpider	72662.0

Resources

Reference

CAS NUMBER

6379-19-7

NORMAN SUSDAT

FDA SRS

FTJ2WMR56D

PubChem

80789

ChemSpider

72662.0

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...

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Last update: Monday, 3 November 2025

2-((4-((4-HYDROXYPHENYL)AMINO)PHENYL)AMINO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References