EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	R7P33H2T7C
EPA CompTox	DTXSID50892078

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

R7P33H2T7C

EPA CompTox

DTXSID50892078


InChI Key	JEJLGIQLPYYGEE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

InChI Key

JEJLGIQLPYYGEE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

Property Name	Value
Molecular Formula	C35H68O5
Molecular Weight	568.51
AlogP	10.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	32.0
Polar Surface Area	72.83
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C35H68O5

Molecular Weight

568.51

AlogP

10.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

32.0

Polar Surface Area

72.83

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	40290-32-2
NORMAN SUSDAT
FDA SRS	R7P33H2T7C

Resources

Reference

CAS NUMBER

40290-32-2

NORMAN SUSDAT

FDA SRS

R7P33H2T7C

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

(+/-)-1,2-DIPALMITIN

Structure

Physicochemical Descriptors

Cross References