EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P53R4420TR
EPA CompTox	DTXSID0034192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P53R4420TR

EPA CompTox

DTXSID0034192


InChI Key	MEHHPFQKXOUFFV-OWSLCNJRSA-N
Smiles	[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]
InChI	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1

InChI Key

MEHHPFQKXOUFFV-OWSLCNJRSA-N

Smiles

[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

InChI

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1

Property Name	Value
Molecular Formula	C18H22O2
Molecular Weight	270.16
AlogP	3.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H22O2

Molecular Weight

270.16

AlogP

3.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	10161-33-8
NORMAN SUSDAT
FDA SRS	P53R4420TR
PubChem	25015
ChemSpider	23383.0

Resources

Reference

CAS NUMBER

10161-33-8

NORMAN SUSDAT

FDA SRS

P53R4420TR

PubChem

25015

ChemSpider

23383.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

17BETA-TRENBOLONE

Structure

Physicochemical Descriptors

Cross References