EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3SDG4RSP99
EPA CompTox	DTXSID50230870

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3SDG4RSP99

EPA CompTox

DTXSID50230870


InChI Key	RHISTIGVAKTTCM-UHFFFAOYSA-N
Smiles	OCCN(C(=O)CC(=O)N(CCO)c1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I)c2c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I
InChI	InChI=1S/C35H44I6N6O16/c36-24-20(32(60)42-14(6-50)7-51)26(38)30(27(39)21(24)33(61)43-15(8-52)9-53)46(1-3-48)18(58)5-19(59)47(2-4-49)31-28(40)22(34(62)44-16(10-54)11-55)25(37)23(29(31)41)35(63)45-17(12-56)13-57/h14-17,48-57H,1-13H2,(H,42,60)(H,43,61)(H,44,62)(H,45,63)

InChI Key

RHISTIGVAKTTCM-UHFFFAOYSA-N

Smiles

OCCN(C(=O)CC(=O)N(CCO)c1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I)c2c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I

InChI

InChI=1S/C35H44I6N6O16/c36-24-20(32(60)42-14(6-50)7-51)26(38)30(27(39)21(24)33(61)43-15(8-52)9-53)46(1-3-48)18(58)5-19(59)47(2-4-49)31-28(40)22(34(62)44-16(10-54)11-55)25(37)23(29(31)41)35(63)45-17(12-56)13-57/h14-17,48-57H,1-13H2,(H,42,60)(H,43,61)(H,44,62)(H,45,63)

Property Name	Value
Molecular Formula	C35H44I6N6O16
Molecular Weight	1565.71
AlogP	-0.31
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	24.0
Polar Surface Area	373.28
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C35H44I6N6O16

Molecular Weight

1565.71

AlogP

-0.31

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

24.0

Polar Surface Area

373.28

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	81045-33-2
NORMAN SUSDAT
FDA SRS	3SDG4RSP99

Resources

Reference

CAS NUMBER

81045-33-2

NORMAN SUSDAT

FDA SRS

3SDG4RSP99

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

IODECOL

Structure

Physicochemical Descriptors

Cross References