EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZ948T2878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZ948T2878


InChI Key	ZFRQMIPKEPUCBX-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c2[nH]c3c4ccccc4cc(C(C)C)c3n2
InChI	InChI=1S/C21H20N2O/c1-13(2)18-12-15-6-4-5-7-17(15)19-20(18)23-21(22-19)14-8-10-16(24-3)11-9-14/h4-13H,1-3H3,(H,22,23)

InChI Key

ZFRQMIPKEPUCBX-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c2[nH]c3c4ccccc4cc(C(C)C)c3n2

InChI

InChI=1S/C21H20N2O/c1-13(2)18-12-15-6-4-5-7-17(15)19-20(18)23-21(22-19)14-8-10-16(24-3)11-9-14/h4-13H,1-3H3,(H,22,23)

Property Name	Value
Molecular Formula	C21H20N2O1
Molecular Weight	316.16
AlogP	5.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.91
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H20N2O1

Molecular Weight

316.16

AlogP

5.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.91

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	76145-76-1
NORMAN SUSDAT
FDA SRS	EZ948T2878

Resources

Reference

CAS NUMBER

76145-76-1

NORMAN SUSDAT

FDA SRS

EZ948T2878

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

TOMOXIPROLE

Structure

Physicochemical Descriptors

Cross References