EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A051F48W36
EPA CompTox	DTXSID80879817

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A051F48W36

EPA CompTox

DTXSID80879817


InChI Key	IPSIPYMEZZPCPY-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1N)C(=C2C=CC(=[NH2+])C(=C2)C)c3ccc(c(c3)C)N.[Cl-]
InChI	InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3/b23-19-

InChI Key

IPSIPYMEZZPCPY-UHFFFAOYSA-N

Smiles

Cc1cc(ccc1N)C(=C2C=CC(=[NH2+])C(=C2)C)c3ccc(c(c3)C)N.[Cl-]

InChI

InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3/b23-19-

Property Name	Value
Molecular Formula	C22H23N3
Molecular Weight	329.19
AlogP	4.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	75.89
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H23N3

Molecular Weight

329.19

AlogP

4.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

75.89

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3248-91-7
NORMAN SUSDAT
FDA SRS	A051F48W36
PubChem	14454445
ChemSpider	17578.0

Resources

Reference

CAS NUMBER

3248-91-7

NORMAN SUSDAT

FDA SRS

A051F48W36

PubChem

14454445

ChemSpider

17578.0

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

BASIC VIOLET 2

Structure

Physicochemical Descriptors

Cross References