EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ND9Y2J5KFW
EPA CompTox	DTXSID6066781

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ND9Y2J5KFW

EPA CompTox

DTXSID6066781


InChI Key	XHNFLGXQHAGECN-UHFFFAOYSA-N
Smiles	Nc1c(OS(=O)(=O)O)ccc(Cl)c1
InChI	InChI=1S/C6H6ClNO4S/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,8H2,(H,9,10,11)

InChI Key

XHNFLGXQHAGECN-UHFFFAOYSA-N

Smiles

Nc1c(OS(=O)(=O)O)ccc(Cl)c1

InChI

InChI=1S/C6H6ClNO4S/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,8H2,(H,9,10,11)

Property Name	Value
Molecular Formula	C6H6Cl1N1O4S1
Molecular Weight	222.97
AlogP	1.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	89.62
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H6Cl1N1O4S1

Molecular Weight

222.97

AlogP

1.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

89.62

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22332-20-3
NORMAN SUSDAT
FDA SRS	ND9Y2J5KFW
PubChem	89661
ChemSpider	21172842.0

Resources

Reference

CAS NUMBER

22332-20-3

NORMAN SUSDAT

FDA SRS

ND9Y2J5KFW

PubChem

89661

ChemSpider

21172842.0

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

PHENOL, 2-AMINO-4-CHLORO-, HYDROGEN SULFATE (ESTER)

Structure

Physicochemical Descriptors

Cross References