EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H2YX52T7BW
EPA CompTox	DTXSID9070450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H2YX52T7BW

EPA CompTox

DTXSID9070450


InChI Key	JHUXOSATQXGREM-UHFFFAOYSA-N
Smiles	OOC(=O)CCCCCCCCCCC(=O)OO
InChI	InChI=1S/C12H22O6/c13-11(17-15)9-7-5-3-1-2-4-6-8-10-12(14)18-16/h15-16H,1-10H2

InChI Key

JHUXOSATQXGREM-UHFFFAOYSA-N

Smiles

OOC(=O)CCCCCCCCCCC(=O)OO

InChI

InChI=1S/C12H22O6/c13-11(17-15)9-7-5-3-1-2-4-6-8-10-12(14)18-16/h15-16H,1-10H2

Property Name	Value
Molecular Formula	C12H22O6
Molecular Weight	262.14
AlogP	2.92
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	93.06
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H22O6

Molecular Weight

262.14

AlogP

2.92

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

93.06

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	66280-55-5
NORMAN SUSDAT
FDA SRS	H2YX52T7BW
PubChem	105355
ChemSpider	95023.0

Resources

Reference

CAS NUMBER

66280-55-5

NORMAN SUSDAT

FDA SRS

H2YX52T7BW

PubChem

105355

ChemSpider

95023.0

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

DODECANEDIPEROXOIC ACID

Structure

Physicochemical Descriptors

Cross References