EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	8UUC89LHB2
EPA CompTox	DTXSID6021246

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

8UUC89LHB2

EPA CompTox

DTXSID6021246


InChI Key	NIKFYOSELWJIOF-SVFFXJIWSA-N
Smiles	Cl.N=C1C=CC(C=C1)=C(C2=CC=C(N)C=C2)C3=CC=C(N)C(=C3)C
InChI	InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;

InChI Key

NIKFYOSELWJIOF-SVFFXJIWSA-N

Smiles

Cl.N=C1C=CC(C=C1)=C(C2=CC=C(N)C=C2)C3=CC=C(N)C(=C3)C

InChI

InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;

Property Name	Value
Molecular Formula	C20H19N3
Molecular Weight	337.13
AlogP	4.53
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	75.89
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H19N3

Molecular Weight

337.13

AlogP

4.53

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

75.89

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	632-99-5
NORMAN SUSDAT
FDA SRS	8UUC89LHB2
PubChem	12447
ChemSpider	21171708.0

Resources

Reference

CAS NUMBER

632-99-5

NORMAN SUSDAT

FDA SRS

8UUC89LHB2

PubChem

12447

ChemSpider

21171708.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

C.I. BASIC VIOLET 14

Structure

Physicochemical Descriptors

Cross References