EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7HI7UVD4XG
EPA CompTox	DTXSID9041738

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7HI7UVD4XG

EPA CompTox

DTXSID9041738


InChI Key	XUDJOVURIXHNRW-UHFFFAOYSA-N
Smiles	Nc1ccc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2

InChI Key

XUDJOVURIXHNRW-UHFFFAOYSA-N

Smiles

Nc1ccc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2

Property Name	Value
Molecular Formula	C20H14N2O2
Molecular Weight	314.11
AlogP	3.79
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	72.19
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H14N2O2

Molecular Weight

314.11

AlogP

3.79

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

72.19

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	4395-65-7
NORMAN SUSDAT
FDA SRS	7HI7UVD4XG
PubChem	20419
ChemSpider	19232.0

Resources

Reference

CAS NUMBER

4395-65-7

NORMAN SUSDAT

FDA SRS

7HI7UVD4XG

PubChem

20419

ChemSpider

19232.0

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

C.I. SOLVENT BLUE 68

Structure

Physicochemical Descriptors

Cross References