EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	685H843ULU
EPA CompTox	DTXSID3046584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

685H843ULU

EPA CompTox

DTXSID3046584


InChI Key	OAYRYNVEFFWSHK-UHFFFAOYSA-N
Smiles	O=c1[nH]c(=O)c2c(o1)cccc2
InChI	InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)

InChI Key

OAYRYNVEFFWSHK-UHFFFAOYSA-N

Smiles

O=c1[nH]c(=O)c2c(o1)cccc2

InChI

InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)

Property Name	Value
Molecular Formula	C8H5N1O3
Molecular Weight	163.03
AlogP	0.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	63.33
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H5N1O3

Molecular Weight

163.03

AlogP

0.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

63.33

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2037-95-8
NORMAN SUSDAT
FDA SRS	685H843ULU
PubChem	16258
ChemSpider	15426.0

Resources

Reference

CAS NUMBER

2037-95-8

NORMAN SUSDAT

FDA SRS

685H843ULU

PubChem

16258

ChemSpider

15426.0

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

CARSALAM

Structure

Physicochemical Descriptors

Cross References