EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70239981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70239981


InChI Key	MLGREEGGYIPMSP-LXGUWJNJSA-N
Smiles	CC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChI	InChI=1S/C8H14O6/c1-4(10)14-6(2-9)8-7(12)5(11)3-13-8/h5-9,11-12H,2-3H2,1H3/t5-,6+,7+,8+/m0/s1

InChI Key

MLGREEGGYIPMSP-LXGUWJNJSA-N

Smiles

CC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O

InChI

InChI=1S/C8H14O6/c1-4(10)14-6(2-9)8-7(12)5(11)3-13-8/h5-9,11-12H,2-3H2,1H3/t5-,6+,7+,8+/m0/s1

Property Name	Value
Molecular Formula	C8H14O6
Molecular Weight	206.08
AlogP	-1.97
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	96.22
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H14O6

Molecular Weight

206.08

AlogP

-1.97

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

96.22

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	93963-96-3
NORMAN SUSDAT
PubChem	21301850
ChemSpider	19328129.0

Resources

Reference

CAS NUMBER

93963-96-3

NORMAN SUSDAT

PubChem

21301850

ChemSpider

19328129.0

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

SORBITAN, MONOACETATE

Structure

Physicochemical Descriptors

Cross References