EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U979DR8STG
EPA CompTox	DTXSID3069273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U979DR8STG

EPA CompTox

DTXSID3069273


InChI Key	GCTZQGUIBACLJL-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cccc2c1ccc(c2OC(=O)C)S(=O)(=O)Cl
InChI	InChI=1S/C14H12ClNO5S/c1-8(17)16-12-5-3-4-11-10(12)6-7-13(22(15,19)20)14(11)21-9(2)18/h3-7H,1-2H3,(H,16,17)

InChI Key

GCTZQGUIBACLJL-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cccc2c1ccc(c2OC(=O)C)S(=O)(=O)Cl

InChI

InChI=1S/C14H12ClNO5S/c1-8(17)16-12-5-3-4-11-10(12)6-7-13(22(15,19)20)14(11)21-9(2)18/h3-7H,1-2H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H12Cl1N1O5S1
Molecular Weight	341.01
AlogP	3.3
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	93.03
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H12Cl1N1O5S1

Molecular Weight

341.01

AlogP

3.3

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

93.03

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	58596-09-1
NORMAN SUSDAT
FDA SRS	U979DR8STG
PubChem	94125
ChemSpider	84945.0

Resources

Reference

CAS NUMBER

58596-09-1

NORMAN SUSDAT

FDA SRS

U979DR8STG

PubChem

94125

ChemSpider

84945.0

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

2-NAPHTHALENESULFONYL CHLORIDE, 5-(ACETYLAMINO)-1-(ACETYLOXY)-

Structure

Physicochemical Descriptors

Cross References