EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9MU67I9K5I

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9MU67I9K5I


InChI Key	CNFICQVPDNZAHK-UHFFFAOYSA-N
Smiles	CCN(CC)CCOC(=O)Cc1cc(I)c(Oc2ccc(OC)c(I)c2)c(I)c1
InChI	InChI=1S/C21H24I3NO4/c1-4-25(5-2)8-9-28-20(26)12-14-10-17(23)21(18(24)11-14)29-15-6-7-19(27-3)16(22)13-15/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3

InChI Key

CNFICQVPDNZAHK-UHFFFAOYSA-N

Smiles

CCN(CC)CCOC(=O)Cc1cc(I)c(Oc2ccc(OC)c(I)c2)c(I)c1

InChI

InChI=1S/C21H24I3NO4/c1-4-25(5-2)8-9-28-20(26)12-14-10-17(23)21(18(24)11-14)29-15-6-7-19(27-3)16(22)13-15/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3

Property Name	Value
Molecular Formula	C21H24I3N1O4
Molecular Weight	734.88
AlogP	5.73
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	48.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H24I3N1O4

Molecular Weight

734.88

AlogP

5.73

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

48.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	15301-96-9
NORMAN SUSDAT
FDA SRS	9MU67I9K5I

Resources

Reference

CAS NUMBER

15301-96-9

NORMAN SUSDAT

FDA SRS

9MU67I9K5I

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TYROMEDAN

Structure

Physicochemical Descriptors

Cross References