EcoDrugPlus


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

Synonyms

Dibutyl squarate

NSC-113489

Squaric acid dibutyl ester

Squaric acid dibutylester

Status

Molecule Category

UNKNOWN

UNII

4RTO57VG65

EPA CompTox

DTXSID30183113


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H18O4

Molecular Weight

226.27

AlogP

1.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Molecular species

None

Aromatic Rings

1.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

SQUARIC ACID DIBUTYL ESTER

Structure

Physicochemical Descriptors

Cross References