EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4UV6363I81
EPA CompTox	DTXSID30168667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4UV6363I81

EPA CompTox

DTXSID30168667


InChI Key	MZRHTYDFTZJMLV-UHFFFAOYSA-N
Smiles	Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-]
InChI	InChI=1S/C10H10N2O3/c1-7-10(6-13)12(15)9-5-3-2-4-8(9)11(7)14/h2-5,13H,6H2,1H3

InChI Key

MZRHTYDFTZJMLV-UHFFFAOYSA-N

Smiles

Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-]

InChI

InChI=1S/C10H10N2O3/c1-7-10(6-13)12(15)9-5-3-2-4-8(9)11(7)14/h2-5,13H,6H2,1H3

Property Name	Value
Molecular Formula	C10H10N2O3
Molecular Weight	206.07
AlogP	0.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	71.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H10N2O3

Molecular Weight

206.07

AlogP

0.7

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

71.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	16915-79-0
NORMAN SUSDAT
FDA SRS	4UV6363I81

Resources

Reference

CAS NUMBER

16915-79-0

NORMAN SUSDAT

FDA SRS

4UV6363I81

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

GS-7443

Structure

Physicochemical Descriptors

Cross References