EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J339Q7IM54
EPA CompTox	DTXSID701017936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J339Q7IM54

EPA CompTox

DTXSID701017936


InChI Key	RQETXCPBBLHUIB-LSBHQGNTSA-N
Smiles	C[C@]1(O)CC[C@H]2C3CC4=CC(=O)CCC4(C)[C@H]3CCC12C
InChI	InChI=1S/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14?,15-,16-,17?,18?,19-/m0/s1

InChI Key

RQETXCPBBLHUIB-LSBHQGNTSA-N

Smiles

C[C@]1(O)CC[C@H]2C3CC4=CC(=O)CCC4(C)[C@H]3CCC12C

InChI

InChI=1S/C19H28O2/c1-17-7-4-13(20)10-12(17)11-14-15(17)5-8-18(2)16(14)6-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14?,15-,16-,17?,18?,19-/m0/s1

Property Name	Value
Molecular Formula	C19H28O2
Molecular Weight	288.21
AlogP	3.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H28O2

Molecular Weight

288.21

AlogP

3.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	3570-10-3
NORMAN SUSDAT
FDA SRS	J339Q7IM54

Resources

Reference

CAS NUMBER

3570-10-3

NORMAN SUSDAT

FDA SRS

J339Q7IM54

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

BENORTERONE

Structure

Physicochemical Descriptors

Cross References