EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40889235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40889235


InChI Key	NSYFALGTRQFICU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChI	InChI=1S/C49H96O4/c1-5-9-13-17-21-23-28-34-40-46(38-32-26-19-15-11-7-3)44-52-48(50)42-36-30-25-31-37-43-49(51)53-45-47(39-33-27-20-16-12-8-4)41-35-29-24-22-18-14-10-6-2/h46-47H,5-45H2,1-4H3

InChI Key

NSYFALGTRQFICU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C49H96O4/c1-5-9-13-17-21-23-28-34-40-46(38-32-26-19-15-11-7-3)44-52-48(50)42-36-30-25-31-37-43-49(51)53-45-47(39-33-27-20-16-12-8-4)41-35-29-24-22-18-14-10-6-2/h46-47H,5-45H2,1-4H3

Property Name	Value
Molecular Formula	C49H96O4
Molecular Weight	748.73
AlogP	16.6
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	44.0
Polar Surface Area	52.6
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C49H96O4

Molecular Weight

748.73

AlogP

16.6

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

44.0

Polar Surface Area

52.6

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	897626-46-9
NORMAN SUSDAT
PubChem	92035452
ChemSpider	23353547.0

Resources

Reference

CAS NUMBER

897626-46-9

NORMAN SUSDAT

PubChem

92035452

ChemSpider

23353547.0

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

NONANEDIOIC ACID, 1,9-BIS(2-OCTYLDODECYL) ESTER

Structure

Physicochemical Descriptors

Cross References