EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	77CVD9244H
EPA CompTox	DTXSID901315233

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

77CVD9244H

EPA CompTox

DTXSID901315233


InChI Key	PSYNJJKJZHMFTR-UHFFFAOYSA-L
Smiles	[Na+].O[Hg]c1c(O)c(I)cc2C(=C3C=C(I)C(=O)C=C3Oc12)c4ccccc4S(=O)(=O)[O-]
InChI	InChI=1/C19H9I2O6S.Hg.Na.H2O/c20-12-5-10-16(7-14(12)22)27-17-8-15(23)13(21)6-11(17)19(10)9-3-1-2-4-18(9)28(24,25)26;;;/h1-7,23H,(H,24,25,26);;;1H2/q;2*+1;/p-2/rC19H10HgI2O7S.Na/c21-11-5-9-14(7-13(11)23)29-19-10(6-12(22)18(24)17(19)20-25)16(9)8-3-1-2-4-15(8)30(26,27)28;/h1-7,24-25H,(H,26,27,28);/q;+1/p-1

InChI Key

PSYNJJKJZHMFTR-UHFFFAOYSA-L

Smiles

[Na+].O[Hg]c1c(O)c(I)cc2C(=C3C=C(I)C(=O)C=C3Oc12)c4ccccc4S(=O)(=O)[O-]

InChI

InChI=1/C19H9I2O6S.Hg.Na.H2O/c20-12-5-10-16(7-14(12)22)27-17-8-15(23)13(21)6-11(17)19(10)9-3-1-2-4-18(9)28(24,25)26;;;/h1-7,23H,(H,24,25,26);;;1H2/q;2*+1;/p-2/rC19H10HgI2O7S.Na/c21-11-5-9-14(7-13(11)23)29-19-10(6-12(22)18(24)17(19)20-25)16(9)8-3-1-2-4-15(8)30(26,27)28;/h1-7,24-25H,(H,26,27,28);/q;+1/p-1

Property Name	Value
Molecular Formula	C19H10HgI2O7S.Na
Molecular Weight	859.78
AlogP	-0.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	127.87
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H10HgI2O7S.Na

Molecular Weight

859.78

AlogP

-0.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

127.87

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	4386-35-0
NORMAN SUSDAT
FDA SRS	77CVD9244H

Resources

Reference

CAS NUMBER

4386-35-0

NORMAN SUSDAT

FDA SRS

77CVD9244H

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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