EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QBE6KOU32S
EPA CompTox	DTXSID30930407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QBE6KOU32S

EPA CompTox

DTXSID30930407


InChI Key	JIDVGUQUQSOHOL-UHFFFAOYSA-N
Smiles	COc1cccc2c1[n+](c3cccc(c3[n+]2[O-])O)[O-]
InChI	InChI=1S/C13H10N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,16H,1H3

InChI Key

JIDVGUQUQSOHOL-UHFFFAOYSA-N

Smiles

COc1cccc2c1[n+](c3cccc(c3[n+]2[O-])O)[O-]

InChI

InChI=1S/C13H10N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,16H,1H3

Property Name	Value
Molecular Formula	C13H10N2O4
Molecular Weight	258.06
AlogP	1.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	80.42
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H10N2O4

Molecular Weight

258.06

AlogP

1.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

80.42

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	13925-12-7
NORMAN SUSDAT
FDA SRS	QBE6KOU32S
ChemSpider	11278378.0

Resources

Reference

CAS NUMBER

13925-12-7

NORMAN SUSDAT

FDA SRS

QBE6KOU32S

ChemSpider

11278378.0

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

MYXIN

Structure

Physicochemical Descriptors

Cross References