EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8FVI4DU91L
EPA CompTox	DTXSID40205774

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8FVI4DU91L

EPA CompTox

DTXSID40205774


InChI Key	BZHSRUIDLJDTTJ-UHFFFAOYSA-N
Smiles	CCOC(=O)COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChI	InChI=1S/C15H15I3N2O6/c1-4-25-8(23)5-26-15(24)9-10(16)13(19-6(2)21)12(18)14(11(9)17)20-7(3)22/h4-5H2,1-3H3,(H,19,21)(H,20,22)

InChI Key

BZHSRUIDLJDTTJ-UHFFFAOYSA-N

Smiles

CCOC(=O)COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I

InChI

InChI=1S/C15H15I3N2O6/c1-4-25-8(23)5-26-15(24)9-10(16)13(19-6(2)21)12(18)14(11(9)17)20-7(3)22/h4-5H2,1-3H3,(H,19,21)(H,20,22)

Property Name	Value
Molecular Formula	C15H15I3N2O6
Molecular Weight	699.81
AlogP	4.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	117.78
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C15H15I3N2O6

Molecular Weight

699.81

AlogP

4.44

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

117.78

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	5714-09-0
NORMAN SUSDAT
FDA SRS	8FVI4DU91L

Resources

Reference

CAS NUMBER

5714-09-0

NORMAN SUSDAT

FDA SRS

8FVI4DU91L

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

ETHYL CARTRIZOATE

Structure

Physicochemical Descriptors

Cross References