EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID50275024

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID50275024


InChI Key	FQINETJTVSEXPE-UHFFFAOYSA-N
Smiles	OCCCCO.OC(=O)CCC(O)=O
InChI	InChI=1S/C4H6O4.C4H10O2/c5-3(6)1-2-4(7)8;5-3-1-2-4-6/h1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2

InChI Key

FQINETJTVSEXPE-UHFFFAOYSA-N

Smiles

OCCCCO.OC(=O)CCC(O)=O

InChI

InChI=1S/C4H6O4.C4H10O2/c5-3(6)1-2-4(7)8;5-3-1-2-4-6/h1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2

Property Name	Value
Molecular Formula	C8H16O6
Molecular Weight	208.09
AlogP	-0.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	115.06
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H16O6

Molecular Weight

208.09

AlogP

-0.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

115.06

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	25777-14-4
NORMAN SUSDAT
PubChem	33167

Resources

Reference

CAS NUMBER

25777-14-4

NORMAN SUSDAT

PubChem

33167

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...

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Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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