EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D8YC83C05N
EPA CompTox	DTXSID20173164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D8YC83C05N

EPA CompTox

DTXSID20173164


InChI Key	PNFMEGSMKIHDFZ-UHFFFAOYSA-N
Smiles	CCCCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2c(o1)cccc2
InChI	InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3

InChI Key

PNFMEGSMKIHDFZ-UHFFFAOYSA-N

Smiles

CCCCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2c(o1)cccc2

InChI

InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3

Property Name	Value
Molecular Formula	C19H16I2O3
Molecular Weight	545.92
AlogP	5.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.44
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H16I2O3

Molecular Weight

545.92

AlogP

5.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.44

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1951-26-4
NORMAN SUSDAT
FDA SRS	D8YC83C05N
PubChem	74769
ChemSpider	67340.0

Resources

Reference

CAS NUMBER

1951-26-4

NORMAN SUSDAT

FDA SRS

D8YC83C05N

PubChem

74769

ChemSpider

67340.0

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, 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

L-3373

Structure

Physicochemical Descriptors

Cross References