EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0071914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0071914


InChI Key	HQMSGQNZOKIETL-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCC(C)C
InChI	InChI=1S/C37H72O4/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-35(38)40-31-37(5,6)32-41-36(39)30-26-22-18-14-10-8-12-16-20-24-28-34(3)4/h33-34H,7-32H2,1-6H3

InChI Key

HQMSGQNZOKIETL-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C37H72O4/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-35(38)40-31-37(5,6)32-41-36(39)30-26-22-18-14-10-8-12-16-20-24-28-34(3)4/h33-34H,7-32H2,1-6H3

Property Name	Value
Molecular Formula	C37H72O4
Molecular Weight	580.54
AlogP	11.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	30.0
Polar Surface Area	52.6
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C37H72O4

Molecular Weight

580.54

AlogP

11.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

30.0

Polar Surface Area

52.6

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	68957-80-2
NORMAN SUSDAT
PubChem	111922
ChemSpider	98525.0

Resources

Reference

CAS NUMBER

68957-80-2

NORMAN SUSDAT

PubChem

111922

ChemSpider

98525.0

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 DIISOPALMITATE

Structure

Physicochemical Descriptors

Cross References