EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4P675153BV
EPA CompTox	DTXSID201031997

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4P675153BV

EPA CompTox

DTXSID201031997


InChI Key	YMFIJXDFAPHJIN-UHFFFAOYSA-N
Smiles	CCC(COCCOc1c(cc(c(c1I)NC(=O)C)I)I)C(=O)O
InChI	InChI=1S/C15H18I3NO5/c1-3-9(15(21)22)7-23-4-5-24-14-11(17)6-10(16)13(12(14)18)19-8(2)20/h6,9H,3-5,7H2,1-2H3,(H,19,20)(H,21,22)/t9-/m0/s1

InChI Key

YMFIJXDFAPHJIN-UHFFFAOYSA-N

Smiles

CCC(COCCOc1c(cc(c(c1I)NC(=O)C)I)I)C(=O)O

InChI

InChI=1S/C15H18I3NO5/c1-3-9(15(21)22)7-23-4-5-24-14-11(17)6-10(16)13(12(14)18)19-8(2)20/h6,9H,3-5,7H2,1-2H3,(H,19,20)(H,21,22)/t9-/m0/s1

Property Name	Value
Molecular Formula	C15H18I3N1O5
Molecular Weight	672.83
AlogP	4.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	88.35
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H18I3N1O5

Molecular Weight

672.83

AlogP

4.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

88.35

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	37723-78-7
NORMAN SUSDAT
FDA SRS	4P675153BV
PubChem	37822
ChemSpider	34680.0

Resources

Reference

CAS NUMBER

37723-78-7

NORMAN SUSDAT

FDA SRS

4P675153BV

PubChem

37822

ChemSpider

34680.0

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

IOPRONIC ACID

Structure

Physicochemical Descriptors

Cross References