EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5070020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5070020


InChI Key	RTMRNNXPVGAAJD-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cccc2c1ccc1n[nH]nc21
InChI	InChI=1S/C10H7N3O3S/c14-17(15,16)9-3-1-2-7-6(9)4-5-8-10(7)12-13-11-8/h1-5H,(H,11,12,13)(H,14,15,16)

InChI Key

RTMRNNXPVGAAJD-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cccc2c1ccc1n[nH]nc21

InChI

InChI=1S/C10H7N3O3S/c14-17(15,16)9-3-1-2-7-6(9)4-5-8-10(7)12-13-11-8/h1-5H,(H,11,12,13)(H,14,15,16)

Property Name	Value
Molecular Formula	C10H7N3O3S1
Molecular Weight	249.02
AlogP	1.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	95.94
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H7N3O3S1

Molecular Weight

249.02

AlogP

1.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

95.94

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	63870-37-1
NORMAN SUSDAT
PubChem	173988
ChemSpider	151830.0

Resources

Reference

CAS NUMBER

63870-37-1

NORMAN SUSDAT

PubChem

173988

ChemSpider

151830.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1H-NAPHTHO[1,2-D]TRIAZOLE-6-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References