EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	3F3AT0Q12H
EPA CompTox	DTXSID6052744

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

3F3AT0Q12H

EPA CompTox

DTXSID6052744


InChI Key	RXCPGWSCILFWCH-UHFFFAOYSA-M
Smiles	[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C(=CC13)S(=O)(=O)[O-].O
InChI	InChI=1/C14H8O7S.Na.H2O/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;/h1-5,17-18H,(H,19,20,21);;1H2/q;+1;/p-1

InChI Key

RXCPGWSCILFWCH-UHFFFAOYSA-M

Smiles

[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C(=CC13)S(=O)(=O)[O-].O

InChI

InChI=1/C14H8O7S.Na.H2O/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;/h1-5,17-18H,(H,19,20,21);;1H2/q;+1;/p-1

Property Name	Value
Molecular Formula	C14H8O7S
Molecular Weight	359.99
AlogP	-3.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	163.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H8O7S

Molecular Weight

359.99

AlogP

-3.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

163.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	130-22-3
NORMAN SUSDAT
FDA SRS	3F3AT0Q12H
PubChem	8534

Resources

Reference

CAS NUMBER

130-22-3

NORMAN SUSDAT

FDA SRS

3F3AT0Q12H

PubChem

8534

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

SODIUM 9,10-DIHYDRO-3,4-DIHYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONATE MONOHYDRATE

Structure

Physicochemical Descriptors

Cross References