EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7T06PCA43O
EPA CompTox	DTXSID2063131

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7T06PCA43O

EPA CompTox

DTXSID2063131


InChI Key	GASPSNIEUBWWJU-UHFFFAOYSA-N
Smiles	Oc1c2ccccc2c(cc1N=O)S(=O)(=O)O
InChI	InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)

InChI Key

GASPSNIEUBWWJU-UHFFFAOYSA-N

Smiles

Oc1c2ccccc2c(cc1N=O)S(=O)(=O)O

InChI

InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)

Property Name	Value
Molecular Formula	C10H7N1O5S1
Molecular Weight	253.0
AlogP	2.19
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	104.03
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H7N1O5S1

Molecular Weight

253.0

AlogP

2.19

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

104.03

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3682-32-4
NORMAN SUSDAT
FDA SRS	7T06PCA43O
PubChem	77257
ChemSpider	69681.0

Resources

Reference

CAS NUMBER

3682-32-4

NORMAN SUSDAT

FDA SRS

7T06PCA43O

PubChem

77257

ChemSpider

69681.0

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

1-NAPHTHALENESULFONIC ACID, 4-HYDROXY-3-NITROSO-

Structure

Physicochemical Descriptors

Cross References