EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	VG4C3E4C3R
EPA CompTox	DTXSID20204225

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

VG4C3E4C3R

EPA CompTox

DTXSID20204225


InChI Key	HOKTUGJBRVGKGK-UHFFFAOYSA-M
Smiles	[Na+].O=C1C2=C(N)C=C(C(O)=C2C(=O)C3=C(N)C=C(C(O)=C13)C=4C=CC(O)=CC4)S(=O)(=O)[O-]
InChI	InChI=1/C20H14N2O8S.Na/c21-10-5-9(7-1-3-8(23)4-2-7)17(24)15-13(10)20(27)16-14(19(15)26)11(22)6-12(18(16)25)31(28,29)30;/h1-6,23-25H,21-22H2,(H,28,29,30);/q;+1/p-1

InChI Key

HOKTUGJBRVGKGK-UHFFFAOYSA-M

Smiles

[Na+].O=C1C2=C(N)C=C(C(O)=C2C(=O)C3=C(N)C=C(C(O)=C13)C=4C=CC(O)=CC4)S(=O)(=O)[O-]

InChI

InChI=1/C20H14N2O8S.Na/c21-10-5-9(7-1-3-8(23)4-2-7)17(24)15-13(10)20(27)16-14(19(15)26)11(22)6-12(18(16)25)31(28,29)30;/h1-6,23-25H,21-22H2,(H,28,29,30);/q;+1/p-1

Property Name	Value
Molecular Formula	C20H14N2O8S
Molecular Weight	464.03
AlogP	-1.97
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	204.07
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H14N2O8S

Molecular Weight

464.03

AlogP

-1.97

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

204.07

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	55694-11-6
NORMAN SUSDAT
FDA SRS	VG4C3E4C3R
PubChem	3016987

Resources

Reference

CAS NUMBER

55694-11-6

NORMAN SUSDAT

FDA SRS

VG4C3E4C3R

PubChem

3016987

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

SODIUM 4,8-DIAMINO-9,10-DIHYDRO-1,5-DIHYDROXY-6-(4-HYDROXYPHENYL)-9,10-DIOXOANTHRACENE-2-SULPHONATE

Structure

Physicochemical Descriptors

Cross References