EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QRPPTXRAVGJJPW-UHFFFAOYSA-N
Smiles	O=C(OCCCC)C(OS(=O)(=O)O)CCCCCCC=CCCCCCCCC
InChI	InChI=1/C22H42O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28-29(24,25)26)22(23)27-20-6-4-2/h12-13,21H,3-11,14-20H2,1-2H3,(H,24,25,26)

InChI Key

QRPPTXRAVGJJPW-UHFFFAOYSA-N

Smiles

O=C(OCCCC)C(OS(=O)(=O)O)CCCCCCC=CCCCCCCCC

InChI

InChI=1/C22H42O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28-29(24,25)26)22(23)27-20-6-4-2/h12-13,21H,3-11,14-20H2,1-2H3,(H,24,25,26)

Property Name	Value
Molecular Formula	C22H42O6S
Molecular Weight	434.27
AlogP	6.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	89.9
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H42O6S

Molecular Weight

434.27

AlogP

6.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

89.9

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	38621-44-2
NORMAN SUSDAT
PubChem	71437477

Resources

Reference

CAS NUMBER

38621-44-2

NORMAN SUSDAT

PubChem

71437477

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 (SULPHOOXY)-9-OCTADECENOATE

Structure

Physicochemical Descriptors

Cross References