EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q4K0SC8TFY
EPA CompTox	DTXSID401030321

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q4K0SC8TFY

EPA CompTox

DTXSID401030321


InChI Key	VUWYSFAIXUWQRQ-UHFFFAOYSA-N
Smiles	CC(=O)C12CC1CC3C4C=C(Cl)C5=CC(=O)C6CC6C5(C)C4CCC23C
InChI	InChI=1S/C23H27ClO2/c1-11(25)23-10-12(23)6-16-13-8-19(24)18-9-20(26)14-7-17(14)22(18,3)15(13)4-5-21(16,23)2/h8-9,12-17H,4-7,10H2,1-3H3

InChI Key

VUWYSFAIXUWQRQ-UHFFFAOYSA-N

Smiles

CC(=O)C12CC1CC3C4C=C(Cl)C5=CC(=O)C6CC6C5(C)C4CCC23C

InChI

InChI=1S/C23H27ClO2/c1-11(25)23-10-12(23)6-16-13-8-19(24)18-9-20(26)14-7-17(14)22(18,3)15(13)4-5-21(16,23)2/h8-9,12-17H,4-7,10H2,1-3H3

Property Name	Value
Molecular Formula	C23H27Cl1O2
Molecular Weight	370.17
AlogP	4.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H27Cl1O2

Molecular Weight

370.17

AlogP

4.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	19291-69-1
NORMAN SUSDAT
FDA SRS	Q4K0SC8TFY

Resources

Reference

CAS NUMBER

19291-69-1

NORMAN SUSDAT

FDA SRS

Q4K0SC8TFY

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

GESTACLONE

Structure

Physicochemical Descriptors

Cross References