EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T2V5QXD6RS
EPA CompTox	DTXSID60182290

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T2V5QXD6RS

EPA CompTox

DTXSID60182290


InChI Key	KREDQIDLGFBDMQ-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)CC(=O)CC(=O)OC(C)(C)C
InChI	InChI=1S/C13H22O5/c1-12(2,3)17-10(15)7-9(14)8-11(16)18-13(4,5)6/h7-8H2,1-6H3

InChI Key

KREDQIDLGFBDMQ-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)CC(=O)CC(=O)OC(C)(C)C

InChI

InChI=1S/C13H22O5/c1-12(2,3)17-10(15)7-9(14)8-11(16)18-13(4,5)6/h7-8H2,1-6H3

Property Name	Value
Molecular Formula	C13H22O5
Molecular Weight	258.15
AlogP	2.02
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	69.67
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H22O5

Molecular Weight

258.15

AlogP

2.02

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

69.67

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	28009-80-5
NORMAN SUSDAT
FDA SRS	T2V5QXD6RS
PubChem	119788
ChemSpider	106957.0

Resources

Reference

CAS NUMBER

28009-80-5

NORMAN SUSDAT

FDA SRS

T2V5QXD6RS

PubChem

119788

ChemSpider

106957.0

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

BIS(1,1-DIMETHYLETHYL) 3-OXOGLUTARATE

Structure

Physicochemical Descriptors

Cross References