EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PTH3749NIR
EPA CompTox	DTXSID40203952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PTH3749NIR

EPA CompTox

DTXSID40203952


InChI Key	WUFWNWSUSBGBSH-UHFFFAOYSA-N
Smiles	Oc1c(I)cc(cc1I)S(=O)(=O)[O-]
InChI	InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

InChI Key

WUFWNWSUSBGBSH-UHFFFAOYSA-N

Smiles

Oc1c(I)cc(cc1I)S(=O)(=O)[O-]

InChI

InChI=1S/C6H4I2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

Property Name	Value
Molecular Formula	C6H4I2O4S1
Molecular Weight	425.79
AlogP	1.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H4I2O4S1

Molecular Weight

425.79

AlogP

1.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	554-71-2
NORMAN SUSDAT
FDA SRS	PTH3749NIR
PubChem	68193
ChemSpider	61500.0

Resources

Reference

CAS NUMBER

554-71-2

NORMAN SUSDAT

FDA SRS

PTH3749NIR

PubChem

68193

ChemSpider

61500.0

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

SOZOIODOLIC ACID

Structure

Physicochemical Descriptors

Cross References