EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form

Keyword(s):

Surfactants

Molecule Category

Free-form


InChI Key	SPRDWZPIHOHLNP-UHFFFAOYSA-N
Smiles	O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC
InChI	InChI=1S/C33H60O13S/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)45-30-28-43-26-24-41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-25-27-44-29-31-46-47(34,35)36/h10-13H,2-9,14-31H2,1H3,(H,34,35,36)

InChI Key

SPRDWZPIHOHLNP-UHFFFAOYSA-N

Smiles

O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCCC

InChI

InChI=1S/C33H60O13S/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)45-30-28-43-26-24-41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-25-27-44-29-31-46-47(34,35)36/h10-13H,2-9,14-31H2,1H3,(H,34,35,36)

Property Name	Value
Molecular Formula	C33H60O13S
Molecular Weight	696.38
AlogP	4.31
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	37.0
Polar Surface Area	146.67
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C33H60O13S

Molecular Weight

696.38

AlogP

4.31

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

37.0

Polar Surface Area

146.67

Heavy Atoms

47.0

Resources	Reference
NORMAN SUSDAT
PubChem	87357036

Resources

Reference

NORMAN SUSDAT

PubChem

87357036

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

NONYLPHENOL-9-ETHOXYLATE SULFATE (NPEO9-SO4)

Structure

Physicochemical Descriptors

Cross References