EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B1GGH4ZUZL

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B1GGH4ZUZL


InChI Key	BPRGSDPGYCSOSJ-UHFFFAOYSA-L
Smiles	[Na+].[Na+].Oc1ccc(cc1NCS([O-])(=O)=O)[As]=[As]c2ccc(O)c(NCS([O-])(=O)=O)c2
InChI	InChI=1/C14H16As2N2O8S2.2Na/c19-13-3-1-9(5-11(13)17-7-27(21,22)23)15-16-10-2-4-14(20)12(6-10)18-8-28(24,25)26;;/h1-6,17-20H,7-8H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

InChI Key

BPRGSDPGYCSOSJ-UHFFFAOYSA-L

Smiles

[Na+].[Na+].Oc1ccc(cc1NCS([O-])(=O)=O)[As]=[As]c2ccc(O)c(NCS([O-])(=O)=O)c2

InChI

InChI=1/C14H16As2N2O8S2.2Na/c19-13-3-1-9(5-11(13)17-7-27(21,22)23)15-16-10-2-4-14(20)12(6-10)18-8-28(24,25)26;;/h1-6,17-20H,7-8H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C14H16As2N2O8S2.2Na
Molecular Weight	597.84
AlogP	-8.37
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	178.92
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C14H16As2N2O8S2.2Na

Molecular Weight

597.84

AlogP

-8.37

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

178.92

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	618-82-6
NORMAN SUSDAT
FDA SRS	B1GGH4ZUZL

Resources

Reference

CAS NUMBER

618-82-6

NORMAN SUSDAT

FDA SRS

B1GGH4ZUZL

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

SULFARSPHENAMINE

Structure

Physicochemical Descriptors

Cross References