EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XZ3FK6LC67
EPA CompTox	DTXSID80147745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XZ3FK6LC67

EPA CompTox

DTXSID80147745


InChI Key	DVBXFRSRFUTZTN-UHFFFAOYSA-N
Smiles	CCc1ccc(I)c(CC)c1NC(=O)CN(CC(O)=O)CC(O)=O
InChI	InChI=1S/C16H21IN2O5/c1-3-10-5-6-12(17)11(4-2)16(10)18-13(20)7-19(8-14(21)22)9-15(23)24/h5-6H,3-4,7-9H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)

InChI Key

DVBXFRSRFUTZTN-UHFFFAOYSA-N

Smiles

CCc1ccc(I)c(CC)c1NC(=O)CN(CC(O)=O)CC(O)=O

InChI

InChI=1S/C16H21IN2O5/c1-3-10-5-6-12(17)11(4-2)16(10)18-13(20)7-19(8-14(21)22)9-15(23)24/h5-6H,3-4,7-9H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)

Property Name	Value
Molecular Formula	C16H21I1N2O5
Molecular Weight	448.05
AlogP	2.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	110.43
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H21I1N2O5

Molecular Weight

448.05

AlogP

2.48

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

110.43

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	106719-74-8
NORMAN SUSDAT
FDA SRS	XZ3FK6LC67

Resources

Reference

CAS NUMBER

106719-74-8

NORMAN SUSDAT

FDA SRS

XZ3FK6LC67

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

GALTIFENIN

Structure

Physicochemical Descriptors

Cross References