EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60917084

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60917084


InChI Key	QZGLNFBJDQSBLJ-UHFFFAOYSA-L
Smiles	[Fe++].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O
InChI	InChI=1S/2C10H20O2.Fe/c21-9(2)7-5-3-4-6-8-10(11)12;/h29H,3-8H2,1-2H3,(H,11,12);/q;;+2/p-2

InChI Key

QZGLNFBJDQSBLJ-UHFFFAOYSA-L

Smiles

[Fe++].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O

InChI

InChI=1S/2C10H20O2.Fe/c2*1-9(2)7-5-3-4-6-8-10(11)12;/h2*9H,3-8H2,1-2H3,(H,11,12);/q;;+2/p-2

Property Name	Value
Molecular Formula	C20H38FeO4
Molecular Weight	398.21
AlogP	3.46
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	80.26
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H38FeO4

Molecular Weight

398.21

AlogP

3.46

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

80.26

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	93920-16-2
NORMAN SUSDAT
PubChem	44144787

Resources

Reference

CAS NUMBER

93920-16-2

NORMAN SUSDAT

PubChem

44144787

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

IRON ISODECANOATE

Structure

Physicochemical Descriptors

Cross References