EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID00917048

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID00917048


InChI Key	AJMIMOSFEVIRIA-UHFFFAOYSA-N
Smiles	O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC
InChI	InChI=1/C31H56O12S/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)42-28-26-40-24-22-38-20-18-36-16-14-35-15-17-37-19-21-39-23-25-41-27-29-43-44(32,33)34/h10-13H,2-9,14-29H2,1H3,(H,32,33,34)

InChI Key

AJMIMOSFEVIRIA-UHFFFAOYSA-N

Smiles

O=S(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC

InChI

InChI=1/C31H56O12S/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)42-28-26-40-24-22-38-20-18-36-16-14-35-15-17-37-19-21-39-23-25-41-27-29-43-44(32,33)34/h10-13H,2-9,14-29H2,1H3,(H,32,33,34)

Property Name	Value
Molecular Formula	C31H56O12S
Molecular Weight	652.35
AlogP	4.29
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	34.0
Polar Surface Area	137.44
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C31H56O12S

Molecular Weight

652.35

AlogP

4.29

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

34.0

Polar Surface Area

137.44

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	93923-72-9
NORMAN SUSDAT
PubChem	20831814
ChemSpider	21166106.0

Resources

Reference

CAS NUMBER

93923-72-9

NORMAN SUSDAT

PubChem

20831814

ChemSpider

21166106.0

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...

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Last update: Monday, 3 November 2025

23-(4-NONYLPHENOXY)-3,6,9,12,15,18,21-HEPTAOXATRICOSAN-1-YL HYDROGEN SULFATE

Structure

Physicochemical Descriptors

Cross References