EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID70404455

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID70404455


InChI Key	RGROBSGNJZWWRZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC
InChI	InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3

InChI Key

RGROBSGNJZWWRZ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3

Property Name	Value
Molecular Formula	C37H72O5
Molecular Weight	596.54
AlogP	11.18
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	34.0
Polar Surface Area	72.83
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C37H72O5

Molecular Weight

596.54

AlogP

11.18

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

34.0

Polar Surface Area

72.83

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	98896-81-2
NORMAN SUSDAT
PubChem	4577178
ChemSpider	3769898.0

Resources

Reference

CAS NUMBER

98896-81-2

NORMAN SUSDAT

PubChem

4577178

ChemSpider

3769898.0

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

GLYCERIDES, C16 DI

Structure

Physicochemical Descriptors

Cross References