EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VM7QDB3S63
EPA CompTox	DTXSID90212958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VM7QDB3S63

EPA CompTox

DTXSID90212958


InChI Key	NYUHDOGHVKWGSO-UHFFFAOYSA-N
Smiles	CCOC(=O)CCC(CCC(=O)OCC)C(=O)OCC
InChI	InChI=1S/C14H24O6/c1-4-18-12(15)9-7-11(14(17)20-6-3)8-10-13(16)19-5-2/h11H,4-10H2,1-3H3

InChI Key

NYUHDOGHVKWGSO-UHFFFAOYSA-N

Smiles

CCOC(=O)CCC(CCC(=O)OCC)C(=O)OCC

InChI

InChI=1S/C14H24O6/c1-4-18-12(15)9-7-11(14(17)20-6-3)8-10-13(16)19-5-2/h11H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C14H24O6
Molecular Weight	288.16
AlogP	1.85
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	78.9
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H24O6

Molecular Weight

288.16

AlogP

1.85

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

78.9

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63579-89-5
NORMAN SUSDAT
FDA SRS	VM7QDB3S63
PubChem	96488
ChemSpider	87106.0

Resources

Reference

CAS NUMBER

63579-89-5

NORMAN SUSDAT

FDA SRS

VM7QDB3S63

PubChem

96488

ChemSpider

87106.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIETHYL PENTANE-1,3,5-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References