EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10949092

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10949092


InChI Key	JQGRPPCZXQJUAF-UHFFFAOYSA-N
Smiles	CC(O)CO.OC(=O)CCCCCCCCC(O)=O
InChI	InChI=1S/C10H18O4.C3H8O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-3(5)2-4/h1-8H2,(H,11,12)(H,13,14);3-5H,2H2,1H3

InChI Key

JQGRPPCZXQJUAF-UHFFFAOYSA-N

Smiles

CC(O)CO.OC(=O)CCCCCCCCC(O)=O

InChI

InChI=1S/C10H18O4.C3H8O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-3(5)2-4/h1-8H2,(H,11,12)(H,13,14);3-5H,2H2,1H3

Property Name	Value
Molecular Formula	C13H26O6
Molecular Weight	278.17
AlogP	1.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	115.06
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H26O6

Molecular Weight

278.17

AlogP

1.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

115.06

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	26222-20-8
NORMAN SUSDAT
PubChem	168496

Resources

Reference

CAS NUMBER

26222-20-8

NORMAN SUSDAT

PubChem

168496

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

POLYESTER OF 1,2-PROPANEDIOL WITH SEBACIC ACID

Structure

Physicochemical Descriptors

Cross References