EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30200394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30200394


InChI Key	AVXVHLZKHDDRRM-UHFFFAOYSA-N
Smiles	CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(C#N)c1C#N
InChI	InChI=1S/C20H16N4O2/c1-2-3-8-24-18-14(10-22)13(9-21)17(23)15-16(18)20(26)12-7-5-4-6-11(12)19(15)25/h4-7,24H,2-3,8,23H2,1H3

InChI Key

AVXVHLZKHDDRRM-UHFFFAOYSA-N

Smiles

CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(C#N)c1C#N

InChI

InChI=1S/C20H16N4O2/c1-2-3-8-24-18-14(10-22)13(9-21)17(23)15-16(18)20(26)12-7-5-4-6-11(12)19(15)25/h4-7,24H,2-3,8,23H2,1H3

Property Name	Value
Molecular Formula	C20H16N4O2
Molecular Weight	344.13
AlogP	3.0
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	119.77
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H16N4O2

Molecular Weight

344.13

AlogP

3.0

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

119.77

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52373-91-8
NORMAN SUSDAT
PubChem	104186
ChemSpider	94061.0

Resources

Reference

CAS NUMBER

52373-91-8

NORMAN SUSDAT

PubChem

104186

ChemSpider

94061.0

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

1-AMINO-4-(BUTYLAMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2,3-DICARBONITRILE

Structure

Physicochemical Descriptors

Cross References