EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZY3PL8Q0M
EPA CompTox	DTXSID70147254

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZY3PL8Q0M

EPA CompTox

DTXSID70147254


InChI Key	MTYYDFXUUJQQRS-UHFFFAOYSA-N
Smiles	O=C1Oc2c(cccc2N3CCNCC3)C=C1
InChI	InChI=1S/C13H14N2O2/c16-12-5-4-10-2-1-3-11(13(10)17-12)15-8-6-14-7-9-15/h1-5,14H,6-9H2

InChI Key

MTYYDFXUUJQQRS-UHFFFAOYSA-N

Smiles

O=C1Oc2c(cccc2N3CCNCC3)C=C1

InChI

InChI=1S/C13H14N2O2/c16-12-5-4-10-2-1-3-11(13(10)17-12)15-8-6-14-7-9-15/h1-5,14H,6-9H2

Property Name	Value
Molecular Formula	C13H14N2O2
Molecular Weight	230.11
AlogP	1.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	45.48
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H14N2O2

Molecular Weight

230.11

AlogP

1.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

45.48

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	105685-11-8
NORMAN SUSDAT
FDA SRS	EZY3PL8Q0M

Resources

Reference

CAS NUMBER

105685-11-8

NORMAN SUSDAT

FDA SRS

EZY3PL8Q0M

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

BATOPRAZINE

Structure

Physicochemical Descriptors

Cross References