EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PA7UX1FFYQ
EPA CompTox	DTXSID5048186

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PA7UX1FFYQ

EPA CompTox

DTXSID5048186


InChI Key	PPJYSSNKSXAVDB-UHFFFAOYSA-N
Smiles	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O
InChI	InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

InChI Key

PPJYSSNKSXAVDB-UHFFFAOYSA-N

Smiles

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O

InChI

InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

Property Name	Value
Molecular Formula	C14H8I4O4
Molecular Weight	747.66
AlogP	5.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	66.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H8I4O4

Molecular Weight

747.66

AlogP

5.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

66.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	67-30-1
NORMAN SUSDAT
FDA SRS	PA7UX1FFYQ
PubChem	65552
ChemSpider	58995.0

Resources

Reference

CAS NUMBER

67-30-1

NORMAN SUSDAT

FDA SRS

PA7UX1FFYQ

PubChem

65552

ChemSpider

58995.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TETRAC

Structure

Physicochemical Descriptors

Cross References