EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	Z1V8UTB56C
EPA CompTox	DTXSID0038889

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

Z1V8UTB56C

EPA CompTox

DTXSID0038889


InChI Key	LLWJPGAKXJBKKA-UHFFFAOYSA-N
Smiles	[Cl-].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(Nc4ccccc4)c5ccccc35
InChI	InChI=1/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H

InChI Key

LLWJPGAKXJBKKA-UHFFFAOYSA-N

Smiles

[Cl-].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(Nc4ccccc4)c5ccccc35

InChI

InChI=1/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H

Property Name	Value
Molecular Formula	C33H32ClN3
Molecular Weight	505.23
AlogP	7.89
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	18.84
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C33H32ClN3

Molecular Weight

505.23

AlogP

7.89

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

18.84

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	2580-56-5
NORMAN SUSDAT
FDA SRS	Z1V8UTB56C

Resources

Reference

CAS NUMBER

2580-56-5

NORMAN SUSDAT

FDA SRS

Z1V8UTB56C

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

BASIC BLUE 26

Structure

Physicochemical Descriptors

Cross References