EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QPG0485VLS
EPA CompTox	DTXSID90939496

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QPG0485VLS

EPA CompTox

DTXSID90939496


InChI Key	DLPPIGPJCKKVBA-UHFFFAOYSA-N
Smiles	NC(=O)c1c(I)c(N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c2c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(=O)NCC(O)CO)c1I
InChI	InChI=1S/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)

InChI Key

DLPPIGPJCKKVBA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)

Property Name	Value
Molecular Formula	C31H36I6N6O14
Molecular Weight	1477.66
AlogP	0.86
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	20.0
Polar Surface Area	355.8
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C31H36I6N6O14

Molecular Weight

1477.66

AlogP

0.86

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

20.0

Polar Surface Area

355.8

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	181872-90-2
NORMAN SUSDAT
FDA SRS	QPG0485VLS

Resources

Reference

CAS NUMBER

181872-90-2

NORMAN SUSDAT

FDA SRS

QPG0485VLS

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

IOSIMENOL

Structure

Physicochemical Descriptors

Cross References