EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J888K71638
EPA CompTox	DTXSID80865593

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J888K71638

EPA CompTox

DTXSID80865593


InChI Key	WFXHUBZUIFLWCV-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC
InChI	InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3

InChI Key

WFXHUBZUIFLWCV-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC

InChI

InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3

Property Name	Value
Molecular Formula	C21H40O4
Molecular Weight	356.29
AlogP	5.82
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	52.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H40O4

Molecular Weight

356.29

AlogP

5.82

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

52.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	31335-74-7
NORMAN SUSDAT
FDA SRS	J888K71638
PubChem	160200
ChemSpider	140807.0

Resources

Reference

CAS NUMBER

31335-74-7

NORMAN SUSDAT

FDA SRS

J888K71638

PubChem

160200

ChemSpider

140807.0

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

NEOPENTYL GLYCOL DICAPRYLATE

Structure

Physicochemical Descriptors

Cross References