EcoDrugPlus


Synonyms	Dibutyl squarate NSC-113489 Squaric acid dibutyl ester Squaric acid dibutylester
Status
Molecule Category	Free-form
UNII	4RTO57VG65
EPA CompTox	DTXSID30183113

Synonyms

Dibutyl squarate

NSC-113489

Squaric acid dibutyl ester

Squaric acid dibutylester

Status

Molecule Category

Free-form

UNII

4RTO57VG65

EPA CompTox

DTXSID30183113


InChI Key	XBRWELTXMQSEIN-UHFFFAOYSA-N
Smiles	CCCCOc1c(OCCCC)c(=O)c1=O
InChI	InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3

InChI Key

XBRWELTXMQSEIN-UHFFFAOYSA-N

Smiles

CCCCOc1c(OCCCC)c(=O)c1=O

InChI

InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3

Property Name	Value
Molecular Formula	C12H18O4
Molecular Weight	226.27
AlogP	1.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H18O4

Molecular Weight

226.27

AlogP

1.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

16.0

Resources	Reference
ChEBI	53612
ChEMBL	CHEMBL2435707
DrugBank	DB12223
FDA SRS	4RTO57VG65
PubChem	65108
SureChEMBL	SCHEMBL56180
ZINC	ZINC000001704225

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

SQUARIC ACID DIBUTYL ESTER

Structure

Physicochemical Descriptors

Cross References