EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JL3FTQ5YCK
EPA CompTox	DTXSID40212509

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JL3FTQ5YCK

EPA CompTox

DTXSID40212509


InChI Key	UNEPVPOHGXLUIR-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc(s1)[N+](=O)[O-]
InChI	InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)

InChI Key

UNEPVPOHGXLUIR-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(s1)[N+](=O)[O-]

InChI

InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)

Property Name	Value
Molecular Formula	C5H3N1O4S1
Molecular Weight	172.98
AlogP	1.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.44
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H3N1O4S1

Molecular Weight

172.98

AlogP

1.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.44

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	6317-37-9
NORMAN SUSDAT
FDA SRS	JL3FTQ5YCK
PubChem	80591
ChemSpider	72782.0

Resources

Reference

CAS NUMBER

6317-37-9

NORMAN SUSDAT

FDA SRS

JL3FTQ5YCK

PubChem

80591

ChemSpider

72782.0

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

5-NITRO-2-THENOIC ACID

Structure

Physicochemical Descriptors

Cross References