EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H2BQI5Z8FT
EPA CompTox	DTXSID3022954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H2BQI5Z8FT

EPA CompTox

DTXSID3022954


InChI Key	UUCMDZWCRNZCOY-UHFFFAOYSA-N
Smiles	OCCN(C1=NC(C=2C=CC=CC2)=C(O1)C=3C=CC=CC3)CCO
InChI	InChI=1/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

InChI Key

UUCMDZWCRNZCOY-UHFFFAOYSA-N

Smiles

OCCN(C1=NC(C=2C=CC=CC2)=C(O1)C=3C=CC=CC3)CCO

InChI

InChI=1/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

Property Name	Value
Molecular Formula	C19H20N2O3
Molecular Weight	324.15
AlogP	2.8
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	69.73
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20N2O3

Molecular Weight

324.15

AlogP

2.8

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

69.73

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	18471-20-0
NORMAN SUSDAT
FDA SRS	H2BQI5Z8FT
PubChem	29088

Resources

Reference

CAS NUMBER

18471-20-0

NORMAN SUSDAT

FDA SRS

H2BQI5Z8FT

PubChem

29088

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

DITAZOLE

Structure

Physicochemical Descriptors

Cross References