EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
UNII	R2CC46UA50
EPA CompTox	DTXSID7048291

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

UNII

R2CC46UA50

EPA CompTox

DTXSID7048291


InChI Key	KVFPRLVRGPLMDH-UHFFFAOYSA-N
Smiles	[O-]C(=O)c1c(cccc1)C(=C1C=C(I)C(=O)C(=C1)I)c1cc(I)c([O-])c(I)c1
InChI	InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)

InChI Key

KVFPRLVRGPLMDH-UHFFFAOYSA-N

Smiles

[O-]C(=O)c1c(cccc1)C(=C1C=C(I)C(=O)C(=C1)I)c1cc(I)c([O-])c(I)c1

InChI

InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)

Property Name	Value
Molecular Formula	C20H10I4O4
Molecular Weight	821.68
AlogP	6.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	74.6
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H10I4O4

Molecular Weight

821.68

AlogP

6.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

74.6

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	386-17-4
NORMAN SUSDAT
FDA SRS	R2CC46UA50
PubChem	75195
ChemSpider	67741.0

Resources

Reference

CAS NUMBER

386-17-4

NORMAN SUSDAT

FDA SRS

R2CC46UA50

PubChem

75195

ChemSpider

67741.0

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

IODOPHTHALEIN

Structure

Physicochemical Descriptors

Cross References