EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1WAE0P123G
EPA CompTox	DTXSID501024751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1WAE0P123G

EPA CompTox

DTXSID501024751


InChI Key	DHOKBGHAEUVRMO-SLHNCBLASA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCC4=C3CCCC4)[C@@H]1CC[C@@]2(O)C#C
InChI	InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,16-18,21H,4-13H2,2H3/t16-,17-,18+,19+,20+/m1/s1

InChI Key

DHOKBGHAEUVRMO-SLHNCBLASA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCC4=C3CCCC4)[C@@H]1CC[C@@]2(O)C#C

InChI

InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,16-18,21H,4-13H2,2H3/t16-,17-,18+,19+,20+/m1/s1

Property Name	Value
Molecular Formula	C20H28O1
Molecular Weight	284.21
AlogP	4.46
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H28O1

Molecular Weight

284.21

AlogP

4.46

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	896-71-9
NORMAN SUSDAT
FDA SRS	1WAE0P123G

Resources

Reference

CAS NUMBER

896-71-9

NORMAN SUSDAT

FDA SRS

1WAE0P123G

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

TIGESTOL

Structure

Physicochemical Descriptors

Cross References