EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	47819QGH5L
EPA CompTox	DTXSID3041162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

47819QGH5L

EPA CompTox

DTXSID3041162


InChI Key	MMXZSJMASHPLLR-UHFFFAOYSA-N
Smiles	O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChI	InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

InChI Key

MMXZSJMASHPLLR-UHFFFAOYSA-N

Smiles

O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2

InChI

InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

Property Name	Value
Molecular Formula	C14H6N2O8
Molecular Weight	330.01
AlogP	0.55
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	174.72
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H6N2O8

Molecular Weight

330.01

AlogP

0.55

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

174.72

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	72909-34-3
NORMAN SUSDAT
FDA SRS	47819QGH5L
PubChem	1024

Resources

Reference

CAS NUMBER

72909-34-3

NORMAN SUSDAT

FDA SRS

47819QGH5L

PubChem

1024

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

METHOXATIN

Structure

Physicochemical Descriptors

Cross References