EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID90813646

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID90813646


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


InChI Key	VLNXNCCWCTUGSE-UHFFFAOYSA-N
Smiles	OC=O.OC=O.OCCCCO
InChI	InChI=1S/C4H10O2.2CH2O2/c5-3-1-2-4-6;22-1-3/h5-6H,1-4H2;21H,(H,2,3)

InChI Key

VLNXNCCWCTUGSE-UHFFFAOYSA-N

Smiles

OC=O.OC=O.OCCCCO

InChI

InChI=1S/C4H10O2.2CH2O2/c5-3-1-2-4-6;2*2-1-3/h5-6H,1-4H2;2*1H,(H,2,3)

Property Name	Value
Molecular Formula	C6H14O6
Molecular Weight	182.08
AlogP	-0.85
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	115.06
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H14O6

Molecular Weight

182.08

AlogP

-0.85

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

115.06

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	61836-76-8
NORMAN SUSDAT
PubChem	71391820

Resources

Reference

CAS NUMBER

61836-76-8

NORMAN SUSDAT

PubChem

71391820


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).

1,4-BUTANEDIOL DIFORMATE

Structure

Physicochemical Descriptors

Cross References