EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	016B407G6F
EPA CompTox	DTXSID40161785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

016B407G6F

EPA CompTox

DTXSID40161785


InChI Key	NNZBBKHCMKTQJQ-HWYHXSKPSA-N
Smiles	C[C@@H](O)C(=O)Nc1c(I)c(C(=O)NCC(O)CNC(=O)c2c(I)c(NC(=O)[C@H](C)O)c(I)c(C(=O)NC(CO)CO)c2I)c(I)c(C(=O)NC(CO)CO)c1I
InChI	InChI=1S/C31H36I6N6O13/c1-9(48)26(51)42-24-20(34)14(18(32)16(22(24)36)30(55)40-11(5-44)6-45)28(53)38-3-13(50)4-39-29(54)15-19(33)17(31(56)41-12(7-46)8-47)23(37)25(21(15)35)43-27(52)10(2)49/h9-13,44-50H,3-8H2,1-2H3,(H,38,53)(H,39,54)(H,40,55)(H,41,56)(H,42,51)(H,43,52)/t9-,10+,13?

InChI Key

NNZBBKHCMKTQJQ-HWYHXSKPSA-N

Smiles

C[C@@H](O)C(=O)Nc1c(I)c(C(=O)NCC(O)CNC(=O)c2c(I)c(NC(=O)[C@H](C)O)c(I)c(C(=O)NC(CO)CO)c2I)c(I)c(C(=O)NC(CO)CO)c1I

InChI

InChI=1S/C31H36I6N6O13/c1-9(48)26(51)42-24-20(34)14(18(32)16(22(24)36)30(55)40-11(5-44)6-45)28(53)38-3-13(50)4-39-29(54)15-19(33)17(31(56)41-12(7-46)8-47)23(37)25(21(15)35)43-27(52)10(2)49/h9-13,44-50H,3-8H2,1-2H3,(H,38,53)(H,39,54)(H,40,55)(H,41,56)(H,42,51)(H,43,52)/t9-,10+,13?

Property Name	Value
Molecular Formula	C31H36I6N6O13
Molecular Weight	1461.66
AlogP	3.24
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	13.0
Number of Rotational Bond	18.0
Polar Surface Area	337.15
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C31H36I6N6O13

Molecular Weight

1461.66

AlogP

3.24

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

13.0

Number of Rotational Bond

18.0

Polar Surface Area

337.15

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	141660-63-1
NORMAN SUSDAT
FDA SRS	016B407G6F

Resources

Reference

CAS NUMBER

141660-63-1

NORMAN SUSDAT

FDA SRS

016B407G6F

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

IOFRATOL

Structure

Physicochemical Descriptors

Cross References