EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WF22557W91

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WF22557W91


InChI Key	HNEGCRMUYSKRRR-UHFFFAOYSA-N
Smiles	CC(=O)OC1CC2OC3C=C(C)CCC3(C)C1(C)C21CO1
InChI	InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3

InChI Key

HNEGCRMUYSKRRR-UHFFFAOYSA-N

Smiles

CC(=O)OC1CC2OC3C=C(C)CCC3(C)C1(C)C21CO1

InChI

InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3

Property Name	Value
Molecular Formula	C17H24O4
Molecular Weight	292.17
AlogP	2.61
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	48.06
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H24O4

Molecular Weight

292.17

AlogP

2.61

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

48.06

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	4682-50-2
NORMAN SUSDAT
FDA SRS	WF22557W91

Resources

Reference

CAS NUMBER

4682-50-2

NORMAN SUSDAT

FDA SRS

WF22557W91

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

Physicochemical Descriptors

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