EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	719Y64M4R6
EPA CompTox	DTXSID60929546

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

719Y64M4R6

EPA CompTox

DTXSID60929546


InChI Key	YOPOKGULBANIGH-WNVRSZDWSA-N
Smiles	COC(=O)[C@H]1[C@H](CC2CC(C)C1N2)c3ccc([123I])cc3
InChI	InChI=1S/C16H20INO2/c1-9-7-12-8-13(10-3-5-11(17)6-4-10)14(15(9)18-12)16(19)20-2/h3-6,9,12-15,18H,7-8H2,1-2H3/t9?,12?,13-,14+,15?/m1/s1/i17-4

InChI Key

YOPOKGULBANIGH-WNVRSZDWSA-N

Smiles

COC(=O)[C@H]1[C@H](CC2CC(C)C1N2)c3ccc([123I])cc3

InChI

InChI=1S/C16H20INO2/c1-9-7-12-8-13(10-3-5-11(17)6-4-10)14(15(9)18-12)16(19)20-2/h3-6,9,12-15,18H,7-8H2,1-2H3/t9?,12?,13-,14+,15?/m1/s1/i17-4

Property Name	Value
Molecular Formula	C16H20I1N1O2
Molecular Weight	381.05
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.33
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H20I1N1O2

Molecular Weight

381.05

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.33

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	136794-86-0
NORMAN SUSDAT
FDA SRS	719Y64M4R6

Resources

Reference

CAS NUMBER

136794-86-0

NORMAN SUSDAT

FDA SRS

719Y64M4R6

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

IOMETOPANE (123 I)

Structure

Physicochemical Descriptors

Cross References