EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U993RH5585
EPA CompTox	DTXSID40178939

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U993RH5585

EPA CompTox

DTXSID40178939


InChI Key	QRORCRWSRPKEHR-UHFFFAOYSA-N
Smiles	Cc1ccc(C(C)C)c(OCC2=NCCN2)c1
InChI	InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)

InChI Key

QRORCRWSRPKEHR-UHFFFAOYSA-N

Smiles

Cc1ccc(C(C)C)c(OCC2=NCCN2)c1

InChI

InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H20N2O
Molecular Weight	232.16
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	33.62
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H20N2O

Molecular Weight

232.16

AlogP

2.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

33.62

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	24243-97-8
NORMAN SUSDAT
FDA SRS	U993RH5585
PubChem	34154

Resources

Reference

CAS NUMBER

24243-97-8

NORMAN SUSDAT

FDA SRS

U993RH5585

PubChem

34154

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

TYMAZOLINE

Structure

Physicochemical Descriptors

Cross References