EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID50890832

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

EPA CompTox

DTXSID50890832


InChI Key	FRZSCIVUSFMNBX-UHFFFAOYSA-L
Smiles	[Zn++].CCCCCCC(O)CCCCCCCCCCC([O-])=O.CCCCCCC(O)CCCCCCCCCCC([O-])=O
InChI	InChI=1/2C18H36O3.Zn/c21-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h217,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2

InChI Key

FRZSCIVUSFMNBX-UHFFFAOYSA-L

Smiles

[Zn++].CCCCCCC(O)CCCCCCCCCCC([O-])=O.CCCCCCC(O)CCCCCCCCCCC([O-])=O

InChI

InChI=1/2C18H36O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*17,19H,2-16H2,1H3,(H,20,21);/q;;+2/p-2

Property Name	Value
Molecular Formula	C36H70O6Zn
Molecular Weight	662.45
AlogP	7.93
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	32.0
Polar Surface Area	120.72
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C36H70O6Zn

Molecular Weight

662.45

AlogP

7.93

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

32.0

Polar Surface Area

120.72

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	35674-68-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

35674-68-1

NORMAN SUSDAT

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

ZINC BIS[12-HYDROXYOCTADECANOATE]

Structure

Physicochemical Descriptors

Cross References