EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZJC1Z4E09L
EPA CompTox	DTXSID10158703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZJC1Z4E09L

EPA CompTox

DTXSID10158703


InChI Key	AWPDPEBRIXSCQG-UHFFFAOYSA-N
Smiles	OC(=O)CCCOc1c(I)cc(I)c(c1I)C(=O)N2CCOCC2
InChI	InChI=1S/C15H16I3NO5/c16-9-8-10(17)14(24-5-1-2-11(20)21)13(18)12(9)15(22)19-3-6-23-7-4-19/h8H,1-7H2,(H,20,21)

InChI Key

AWPDPEBRIXSCQG-UHFFFAOYSA-N

Smiles

OC(=O)CCCOc1c(I)cc(I)c(c1I)C(=O)N2CCOCC2

InChI

InChI=1S/C15H16I3NO5/c16-9-8-10(17)14(24-5-1-2-11(20)21)13(18)12(9)15(22)19-3-6-23-7-4-19/h8H,1-7H2,(H,20,21)

Property Name	Value
Molecular Formula	C15H16I3N1O5
Molecular Weight	670.82
AlogP	3.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	76.07
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H16I3N1O5

Molecular Weight

670.82

AlogP

3.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

76.07

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	13445-12-0
NORMAN SUSDAT
FDA SRS	ZJC1Z4E09L

Resources

Reference

CAS NUMBER

13445-12-0

NORMAN SUSDAT

FDA SRS

ZJC1Z4E09L

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

IOBUTOIC ACID

Structure

Physicochemical Descriptors

Cross References