EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	84C5PTP9X6
EPA CompTox	DTXSID3048782

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

84C5PTP9X6

EPA CompTox

DTXSID3048782


InChI Key	JXMIBUGMYLQZGO-UHFFFAOYSA-N
Smiles	OC(=O)c1c(I)cc(I)c(NC(=O)COCCOCCOCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
InChI	InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChI Key

JXMIBUGMYLQZGO-UHFFFAOYSA-N

Smiles

OC(=O)c1c(I)cc(I)c(NC(=O)COCCOCCOCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I

InChI

InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

Property Name	Value
Molecular Formula	C22H18I6N2O9
Molecular Weight	1215.53
AlogP	6.64
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	167.47
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C22H18I6N2O9

Molecular Weight

1215.53

AlogP

6.64

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

167.47

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	51022-74-3
NORMAN SUSDAT
FDA SRS	84C5PTP9X6
PubChem	3740
ChemSpider	3609.0

Resources

Reference

CAS NUMBER

51022-74-3

NORMAN SUSDAT

FDA SRS

84C5PTP9X6

PubChem

3740

ChemSpider

3609.0

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

BILISCOPIN

Structure

Physicochemical Descriptors

Cross References