EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VLJ9702J11
EPA CompTox	DTXSID70168666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VLJ9702J11

EPA CompTox

DTXSID70168666


InChI Key	HSYWFJBHXIUUCZ-XGXHKTLJSA-N
Smiles	CC12CC[C@H]3C(CC=C4CCCCC34)[C@@H]1CCC2(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/h1,8,15-18,21H,4-7,9-13H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1

InChI Key

HSYWFJBHXIUUCZ-XGXHKTLJSA-N

Smiles

CC12CC[C@H]3C(CC=C4CCCCC34)[C@@H]1CCC2(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/h1,8,15-18,21H,4-7,9-13H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1

Property Name	Value
Molecular Formula	C20H28O1
Molecular Weight	284.21
AlogP	4.31
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

4.31

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	16915-71-2
NORMAN SUSDAT
FDA SRS	VLJ9702J11
PubChem	11954351
ChemSpider	10128646.0

Resources

Reference

CAS NUMBER

16915-71-2

NORMAN SUSDAT

FDA SRS

VLJ9702J11

PubChem

11954351

ChemSpider

10128646.0

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, 3 November 2025

CINGESTOL

Structure

Physicochemical Descriptors

Cross References