EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U7U2WX6P3O
EPA CompTox	DTXSID20177329

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U7U2WX6P3O

EPA CompTox

DTXSID20177329


InChI Key	DXYGJDUJLDXFOD-UHFFFAOYSA-N
Smiles	CC(=O)OCCOCCOCCOCCOC(=O)C
InChI	InChI=1S/C12H22O7/c1-11(13)18-9-7-16-5-3-15-4-6-17-8-10-19-12(2)14/h3-10H2,1-2H3

InChI Key

DXYGJDUJLDXFOD-UHFFFAOYSA-N

Smiles

CC(=O)OCCOCCOCCOCCOC(=O)C

InChI

InChI=1S/C12H22O7/c1-11(13)18-9-7-16-5-3-15-4-6-17-8-10-19-12(2)14/h3-10H2,1-2H3

Property Name	Value
Molecular Formula	C12H22O7
Molecular Weight	278.14
AlogP	0.16
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	80.29
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H22O7

Molecular Weight

278.14

AlogP

0.16

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

80.29

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	22790-12-1
NORMAN SUSDAT
FDA SRS	U7U2WX6P3O
PubChem	89834
ChemSpider	81087.0

Resources

Reference

CAS NUMBER

22790-12-1

NORMAN SUSDAT

FDA SRS

U7U2WX6P3O

PubChem

89834

ChemSpider

81087.0

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...

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Last update: Monday, 3 November 2025

2,2'-(OXYBIS(ETHANE-2,1-DIYLOXY))BISETHYL DIACETATE

Structure

Physicochemical Descriptors

Cross References