EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
UNII	SU96M37K5M
EPA CompTox	DTXSID9063661

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

UNII

SU96M37K5M

EPA CompTox

DTXSID9063661


InChI Key	LYSLZRDZOBAUFL-UHFFFAOYSA-L
Smiles	[Zn+2].CC(C)(C)c1ccc(cc1)C(=O)[O-].CC(C)(C)c2ccc(cc2)C(=O)[O-]
InChI	InChI=1/2C11H14O2.Zn/c21-11(2,3)9-6-4-8(5-7-9)10(12)13;/h24-7H,1-3H3,(H,12,13);/q;;+2/p-2

InChI Key

LYSLZRDZOBAUFL-UHFFFAOYSA-L

Smiles

[Zn+2].CC(C)(C)c1ccc(cc1)C(=O)[O-].CC(C)(C)c2ccc(cc2)C(=O)[O-]

InChI

InChI=1/2C11H14O2.Zn/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2

Property Name	Value
Molecular Formula	C22H26O4Zn
Molecular Weight	418.11
AlogP	2.69
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	80.26
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H26O4Zn

Molecular Weight

418.11

AlogP

2.69

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

80.26

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	4980-54-5
NORMAN SUSDAT
FDA SRS	SU96M37K5M

Resources

Reference

CAS NUMBER

4980-54-5

NORMAN SUSDAT

FDA SRS

SU96M37K5M

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 P-TERT-BUTYLBENZOATE

Structure

Physicochemical Descriptors

Cross References