EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80967061

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80967061


InChI Key	OWGMUUMIVUJVAV-UHFFFAOYSA-N
Smiles	OCC(CO)(CO)COC(=O)CCCCC(O)=O
InChI	InChI=1S/C11H20O7/c12-5-11(6-13,7-14)8-18-10(17)4-2-1-3-9(15)16/h12-14H,1-8H2,(H,15,16)

InChI Key

OWGMUUMIVUJVAV-UHFFFAOYSA-N

Smiles

OCC(CO)(CO)COC(=O)CCCCC(O)=O

InChI

InChI=1S/C11H20O7/c12-5-11(6-13,7-14)8-18-10(17)4-2-1-3-9(15)16/h12-14H,1-8H2,(H,15,16)

Property Name	Value
Molecular Formula	C11H20O7
Molecular Weight	264.12
AlogP	-0.86
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	124.29
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H20O7

Molecular Weight

264.12

AlogP

-0.86

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

124.29

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	52627-55-1
NORMAN SUSDAT
PubChem	18981086

Resources

Reference

CAS NUMBER

52627-55-1

NORMAN SUSDAT

PubChem

18981086

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

ADIPIC ACID, ESTERS WITH PENTAERYTHRITOL

Structure

Physicochemical Descriptors

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