EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K2ACG373UV
EPA CompTox	DTXSID6064323

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K2ACG373UV

EPA CompTox

DTXSID6064323


InChI Key	JLDYJXZCXHXBTL-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C12H11NO8S2/c1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)

InChI Key

JLDYJXZCXHXBTL-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H11NO8S2/c1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)

Property Name	Value
Molecular Formula	C12H11N1O8S2
Molecular Weight	360.99
AlogP	1.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	161.56
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H11N1O8S2

Molecular Weight

360.99

AlogP

1.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

161.56

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6409-21-8
NORMAN SUSDAT
FDA SRS	K2ACG373UV
PubChem	80849
ChemSpider	72990.0

Resources

Reference

CAS NUMBER

6409-21-8

NORMAN SUSDAT

FDA SRS

K2ACG373UV

PubChem

80849

ChemSpider

72990.0

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...

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Last update: Monday, 3 November 2025

1,7-NAPHTHALENEDISULFONIC ACID, 4-(ACETYLAMINO)-5-HYDROXY-

Structure

Physicochemical Descriptors

Cross References