EcoDrugPlus


Keyword(s):	Surfactants ; Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	R4R8J0Q44B
EPA CompTox	DTXSID8027169

Keyword(s):

Surfactants ; Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

R4R8J0Q44B

EPA CompTox

DTXSID8027169


InChI Key	RGHNJXZEOKUKBD-SQOUGZDYSA-N
Smiles	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
InChI	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

InChI Key

RGHNJXZEOKUKBD-SQOUGZDYSA-N

Smiles

OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

InChI

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

Property Name	Value
Molecular Formula	C6H12O7
Molecular Weight	196.06
AlogP	-3.49
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	138.45
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H12O7

Molecular Weight

196.06

AlogP

-3.49

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

138.45

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	526-95-4
NORMAN SUSDAT
FDA SRS	R4R8J0Q44B
PubChem	10690
ChemSpider	10240.0

Resources

Reference

CAS NUMBER

526-95-4

NORMAN SUSDAT

FDA SRS

R4R8J0Q44B

PubChem

10690

ChemSpider

10240.0

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

D-GLUCONIC ACID

Structure

Physicochemical Descriptors

Cross References