EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GC3B1J321W
EPA CompTox	DTXSID30147033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GC3B1J321W

EPA CompTox

DTXSID30147033


InChI Key	AICVNPFGQRNUCD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC
InChI	InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3

InChI Key

AICVNPFGQRNUCD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC

InChI

InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3

Property Name	Value
Molecular Formula	C29H56O4
Molecular Weight	468.42
AlogP	8.94
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	24.0
Polar Surface Area	52.6
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C29H56O4

Molecular Weight

468.42

AlogP

8.94

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

24.0

Polar Surface Area

52.6

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	10525-39-0
NORMAN SUSDAT
FDA SRS	GC3B1J321W
PubChem	82701
ChemSpider	74631.0

Resources

Reference

CAS NUMBER

10525-39-0

NORMAN SUSDAT

FDA SRS

GC3B1J321W

PubChem

82701

ChemSpider

74631.0

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 DILAURATE

Structure

Physicochemical Descriptors

Cross References