EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JL5KDY5GT
EPA CompTox	DTXSID6058843

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JL5KDY5GT

EPA CompTox

DTXSID6058843


InChI Key	QUZJFTXRXJQLBH-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(C#N)c1C#N
InChI	InChI=1S/C16H8N4O2/c17-5-9-10(6-18)14(20)12-11(13(9)19)15(21)7-3-1-2-4-8(7)16(12)22/h1-4H,19-20H2

InChI Key

QUZJFTXRXJQLBH-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(C#N)c1C#N

InChI

InChI=1S/C16H8N4O2/c17-5-9-10(6-18)14(20)12-11(13(9)19)15(21)7-3-1-2-4-8(7)16(12)22/h1-4H,19-20H2

Property Name	Value
Molecular Formula	C16H8N4O2
Molecular Weight	288.06
AlogP	1.37
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	133.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H8N4O2

Molecular Weight

288.06

AlogP

1.37

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

133.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	81-41-4
NORMAN SUSDAT
FDA SRS	4JL5KDY5GT
PubChem	66477
ChemSpider	59848.0

Resources

Reference

CAS NUMBER

81-41-4

NORMAN SUSDAT

FDA SRS

4JL5KDY5GT

PubChem

66477

ChemSpider

59848.0

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

2,3-ANTHRACENEDICARBONITRILE, 1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-

Structure

Physicochemical Descriptors

Cross References