EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K7867Z125J
EPA CompTox	DTXSID9046100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K7867Z125J

EPA CompTox

DTXSID9046100


InChI Key	KWNQIIMVPSMYEM-UHFFFAOYSA-N
Smiles	O=C1NC(=O)C2=CC(OC)=C(OC)C=C2N1
InChI	InChI=1/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-10(14)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,14)

InChI Key

KWNQIIMVPSMYEM-UHFFFAOYSA-N

Smiles

O=C1NC(=O)C2=CC(OC)=C(OC)C=C2N1

InChI

InChI=1/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-10(14)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,14)

Property Name	Value
Molecular Formula	C10H10N2O4
Molecular Weight	222.06
AlogP	1.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	84.7
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H10N2O4

Molecular Weight

222.06

AlogP

1.06

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

84.7

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28888-44-0
NORMAN SUSDAT
FDA SRS	K7867Z125J
PubChem	120081

Resources

Reference

CAS NUMBER

28888-44-0

NORMAN SUSDAT

FDA SRS

K7867Z125J

PubChem

120081

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

6,7-DIMETHOXYQUINAZOLINE-2,4(1H,3H)-DIONE

Structure

Physicochemical Descriptors

Cross References