EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99U1UDJ2HM
EPA CompTox	DTXSID70148600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99U1UDJ2HM

EPA CompTox

DTXSID70148600


InChI Key	ZJTJUVIJVLLGSP-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1C)nc1c(=O)[nH]c(=O)[nH]c1n2
InChI	InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

InChI Key

ZJTJUVIJVLLGSP-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1C)nc1c(=O)[nH]c(=O)[nH]c1n2

InChI

InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

Property Name	Value
Molecular Formula	C12H10N4O2
Molecular Weight	242.08
AlogP	1.6
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	92.02
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H10N4O2

Molecular Weight

242.08

AlogP

1.6

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

92.02

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1086-80-2
NORMAN SUSDAT
FDA SRS	99U1UDJ2HM
PubChem	5326566
ChemSpider	4483963.0

Resources

Reference

CAS NUMBER

1086-80-2

NORMAN SUSDAT

FDA SRS

99U1UDJ2HM

PubChem

5326566

ChemSpider

4483963.0

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

7,8-DIMETHYLALLOXAZINE

Structure

Physicochemical Descriptors

Cross References