EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BM57JQK7X6
EPA CompTox	DTXSID30174506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BM57JQK7X6

EPA CompTox

DTXSID30174506


InChI Key	HCUOPEBHVAVNIE-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)C(=O)OCCC(C)C
InChI	InChI=1S/C12H22O4/c1-9(2)5-7-15-11(13)12(14)16-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChI Key

HCUOPEBHVAVNIE-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)C(=O)OCCC(C)C

InChI

InChI=1S/C12H22O4/c1-9(2)5-7-15-11(13)12(14)16-8-6-10(3)4/h9-10H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C12H22O4
Molecular Weight	230.15
AlogP	2.17
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H22O4

Molecular Weight

230.15

AlogP

2.17

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2051-00-5
NORMAN SUSDAT
FDA SRS	BM57JQK7X6
PubChem	74914
ChemSpider	67475.0

Resources

Reference

CAS NUMBER

2051-00-5

NORMAN SUSDAT

FDA SRS

BM57JQK7X6

PubChem

74914

ChemSpider

67475.0

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

DIISOPENTYL OXALATE

Structure

Physicochemical Descriptors

Cross References