EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C23W8PF2D4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C23W8PF2D4


InChI Key	TUOQTRVLPKMMDB-YSVNEXHHSA-N
Smiles	CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@H]2N=C(C[C@@H]12)SCCCC(=O)OC
InChI	InChI=1S/C20H33NO4S/c1-3-4-5-7-14(22)9-10-15-16-12-19(21-17(16)13-18(15)23)26-11-6-8-20(24)25-2/h9-10,14-18,22-23H,3-8,11-13H2,1-2H3/b10-9+/t14-,15+,16+,17-,18+/m1/s1

InChI Key

TUOQTRVLPKMMDB-YSVNEXHHSA-N

Smiles

CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@H]2N=C(C[C@@H]12)SCCCC(=O)OC

InChI

InChI=1S/C20H33NO4S/c1-3-4-5-7-14(22)9-10-15-16-12-19(21-17(16)13-18(15)23)26-11-6-8-20(24)25-2/h9-10,14-18,22-23H,3-8,11-13H2,1-2H3/b10-9+/t14-,15+,16+,17-,18+/m1/s1

Property Name	Value
Molecular Formula	C20H33N1O4S1
Molecular Weight	383.21
AlogP	3.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	79.12
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H33N1O4S1

Molecular Weight

383.21

AlogP

3.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

79.12

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	80225-28-1
NORMAN SUSDAT
FDA SRS	C23W8PF2D4

Resources

Reference

CAS NUMBER

80225-28-1

NORMAN SUSDAT

FDA SRS

C23W8PF2D4

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

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Structure

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