EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77T908SE82

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77T908SE82


InChI Key	BJDAUCLANVMIOB-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC
InChI	InChI=1S/C25H48O4/c1-5-7-9-11-13-15-17-19-23(26)28-21-25(3,4)22-29-24(27)20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3

InChI Key

BJDAUCLANVMIOB-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC

InChI

InChI=1S/C25H48O4/c1-5-7-9-11-13-15-17-19-23(26)28-21-25(3,4)22-29-24(27)20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3

Property Name	Value
Molecular Formula	C25H48O4
Molecular Weight	412.36
AlogP	7.38
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	52.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H48O4

Molecular Weight

412.36

AlogP

7.38

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

52.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	27841-06-1
NORMAN SUSDAT
FDA SRS	77T908SE82
PubChem	119729
ChemSpider	106902.0

Resources

Reference

CAS NUMBER

27841-06-1

NORMAN SUSDAT

FDA SRS

77T908SE82

PubChem

119729

ChemSpider

106902.0

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...

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Last update: Monday, 3 November 2025

NEOPENTYL GLYCOL DICAPRATE

Structure

Physicochemical Descriptors

Cross References