EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	06LU7C9H1V
EPA CompTox	DTXSID8023216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

06LU7C9H1V

EPA CompTox

DTXSID8023216


InChI Key	AUYYCJSJGJYCDS-UHFFFAOYSA-N
Smiles	NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
InChI	InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)

InChI Key

AUYYCJSJGJYCDS-UHFFFAOYSA-N

Smiles

NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

InChI

InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)

Property Name	Value
Molecular Formula	C15H12I3N1O4
Molecular Weight	650.79
AlogP	3.95
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	92.78
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H12I3N1O4

Molecular Weight

650.79

AlogP

3.95

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

92.78

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6893-02-3
NORMAN SUSDAT
FDA SRS	06LU7C9H1V
PubChem	44367053
ChemSpider	838.0

Resources

Reference

CAS NUMBER

6893-02-3

NORMAN SUSDAT

FDA SRS

06LU7C9H1V

PubChem

44367053

ChemSpider

838.0

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

3,5,3'-TRIIODOTHYRONINE

Structure

Physicochemical Descriptors

Cross References