EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HD9MHQ536A
EPA CompTox	DTXSID50146785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HD9MHQ536A

EPA CompTox

DTXSID50146785


InChI Key	XMCCOOONGGUOLA-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O
InChI	InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

InChI Key

XMCCOOONGGUOLA-UHFFFAOYSA-N

Smiles

C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O

InChI

InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

Property Name	Value
Molecular Formula	C6H5N1O7S1
Molecular Weight	234.98
AlogP	0.48
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	126.97
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H5N1O7S1

Molecular Weight

234.98

AlogP

0.48

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

126.97

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	10485-66-2
NORMAN SUSDAT
FDA SRS	HD9MHQ536A
PubChem	165879
ChemSpider	145373.0

Resources

Reference

CAS NUMBER

10485-66-2

NORMAN SUSDAT

FDA SRS

HD9MHQ536A

PubChem

165879

ChemSpider

145373.0

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

4-NITROCATECHOL SULFATE

Structure

Physicochemical Descriptors

Cross References