EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	48DU64I6O5
EPA CompTox	DTXSID8037629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

48DU64I6O5

EPA CompTox

DTXSID8037629


InChI Key	SCBBSJMAPKXHAH-OVHBTUCOSA-N
Smiles	CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO
InChI	InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1

InChI Key

SCBBSJMAPKXHAH-OVHBTUCOSA-N

Smiles

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

InChI

InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1

Property Name	Value
Molecular Formula	C7H14O6
Molecular Weight	194.08
AlogP	-2.72
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	107.22
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H14O6

Molecular Weight

194.08

AlogP

-2.72

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

107.22

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	146-72-5
NORMAN SUSDAT
FDA SRS	48DU64I6O5
PubChem	83246
ChemSpider	8626.0

Resources

Reference

CAS NUMBER

146-72-5

NORMAN SUSDAT

FDA SRS

48DU64I6O5

PubChem

83246

ChemSpider

8626.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-O-METHYLGLUCOSE

Structure

Physicochemical Descriptors

Cross References