EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LZE1T7L9SL
EPA CompTox	DTXSID60467650

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LZE1T7L9SL

EPA CompTox

DTXSID60467650


InChI Key	DAWYIZBOUQIVNX-UHFFFAOYSA-N
Smiles	CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21
InChI	InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3

InChI Key

DAWYIZBOUQIVNX-UHFFFAOYSA-N

Smiles

CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21

InChI

InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3

Property Name	Value
Molecular Formula	C17H19N3O1
Molecular Weight	281.15
AlogP	2.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	39.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H19N3O1

Molecular Weight

281.15

AlogP

2.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

39.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	102335-57-9
NORMAN SUSDAT
FDA SRS	LZE1T7L9SL
PubChem	11500131
ChemSpider	9674933.0

Resources

Reference

CAS NUMBER

102335-57-9

NORMAN SUSDAT

FDA SRS

LZE1T7L9SL

PubChem

11500131

ChemSpider

9674933.0

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, 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

8-HYDROXY MIRTAZAPINE

Structure

Physicochemical Descriptors

Cross References