EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U1LNJ6NBKA
EPA CompTox	DTXSID10167719

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U1LNJ6NBKA

EPA CompTox

DTXSID10167719


InChI Key	JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Smiles	CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC
InChI	InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3

InChI Key

JHOTYHDSLIUKCJ-UHFFFAOYSA-N

Smiles

CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3

Property Name	Value
Molecular Formula	C23H25I1N2O3
Molecular Weight	504.09
AlogP	4.13
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	43.7
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H25I1N2O3

Molecular Weight

504.09

AlogP

4.13

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

43.7

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	164178-33-0
NORMAN SUSDAT
FDA SRS	U1LNJ6NBKA
PubChem	4302963
ChemSpider	3508738.0

Resources

Reference

CAS NUMBER

164178-33-0

NORMAN SUSDAT

FDA SRS

U1LNJ6NBKA

PubChem

4302963

ChemSpider

3508738.0

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

IODOPRAVADOLINE

Structure

Physicochemical Descriptors

Cross References