EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID2020555

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID2020555


InChI Key	GZCGUPFRVQAUEE-UHFFFAOYSA-N
Smiles	[Na].CC(O)=O.OCC(O)C(O)C(O)C(O)C=O
InChI	InChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);

InChI Key

GZCGUPFRVQAUEE-UHFFFAOYSA-N

Smiles

[Na].CC(O)=O.OCC(O)C(O)C(O)C(O)C=O

InChI

InChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);

Property Name	Value
Molecular Formula	C6H12O6
Molecular Weight	263.07
AlogP	-3.67
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	155.52
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C6H12O6

Molecular Weight

263.07

AlogP

-3.67

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

155.52

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	9004-32-4
NORMAN SUSDAT
PubChem	24749
ChemSpider	67707.0

Resources

Reference

CAS NUMBER

9004-32-4

NORMAN SUSDAT

PubChem

24749

ChemSpider

67707.0

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

EDIFAS B

Structure

Physicochemical Descriptors

Cross References