EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID3064982

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID3064982


InChI Key	VQNHJDZRCIAIHS-UHFFFAOYSA-L
Smiles	[Na+].[Na+].[O-]S(=O)(=O)Oc1c([nH]c2c1cccc2)c1c(OS(=O)(=O)[O-])c2c(s1)c1c(Cl)cccc1cc2
InChI	InChI=1S/C20H12ClNO8S3/c21-13-6-3-4-10-8-9-12-18(30-33(26,27)28)20(31-19(12)15(10)13)16-17(29-32(23,24)25)11-5-1-2-7-14(11)22-16/h1-9,22H,(H,23,24,25)(H,26,27,28)

InChI Key

VQNHJDZRCIAIHS-UHFFFAOYSA-L

Smiles

[Na+].[Na+].[O-]S(=O)(=O)Oc1c([nH]c2c1cccc2)c1c(OS(=O)(=O)[O-])c2c(s1)c1c(Cl)cccc1cc2

InChI

InChI=1S/C20H12ClNO8S3/c21-13-6-3-4-10-8-9-12-18(30-33(26,27)28)20(31-19(12)15(10)13)16-17(29-32(23,24)25)11-5-1-2-7-14(11)22-16/h1-9,22H,(H,23,24,25)(H,26,27,28)

Property Name	Value
Molecular Formula	C20H12Cl1N1O8S3
Molecular Weight	524.94
AlogP	5.22
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	142.99
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C20H12Cl1N1O8S3

Molecular Weight

524.94

AlogP

5.22

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

142.99

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	10169-52-5
NORMAN SUSDAT
PubChem	82421
ChemSpider	74383.0

Resources

Reference

CAS NUMBER

10169-52-5

NORMAN SUSDAT

PubChem

82421

ChemSpider

74383.0

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

1H-INDOL-3-OL, 2-[9-CHLORO-3-(SULFOOXY)NAPHTHO[1,2-B]THIEN-2-YL]-, HYDROGEN SULFATE (ESTER), DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References