EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O38Y433Y05
EPA CompTox	DTXSID70881060

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O38Y433Y05

EPA CompTox

DTXSID70881060


InChI Key	AVTJBWDHTDGIIG-UHFFFAOYSA-M
Smiles	CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-]
InChI	InChI=1/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)/p-1

InChI Key

AVTJBWDHTDGIIG-UHFFFAOYSA-M

Smiles

CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-]

InChI

InChI=1/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)/p-1

Property Name	Value
Molecular Formula	C22H43O6S
Molecular Weight	435.28
AlogP	6.05
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	92.73
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H43O6S

Molecular Weight

435.28

AlogP

6.05

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

92.73

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	122-53-2
NORMAN SUSDAT
FDA SRS	O38Y433Y05

Resources

Reference

CAS NUMBER

122-53-2

NORMAN SUSDAT

FDA SRS

O38Y433Y05

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

1-BUTYL 9-(SULPHONATOOXY)OCTADECANOATE

Structure

Physicochemical Descriptors

Cross References