EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NB44XJH3W2
EPA CompTox	DTXSID80180157

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NB44XJH3W2

EPA CompTox

DTXSID80180157


InChI Key	VWVZIRPJPFJGFE-UHFFFAOYSA-N
Smiles	C(N1CN(Cc2ccccc2)CN(Cc2ccccc2)C1)c1ccccc1
InChI	InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2

InChI Key

VWVZIRPJPFJGFE-UHFFFAOYSA-N

Smiles

C(N1CN(Cc2ccccc2)CN(Cc2ccccc2)C1)c1ccccc1

InChI

InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2

Property Name	Value
Molecular Formula	C24H27N3
Molecular Weight	357.22
AlogP	4.38
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	9.72
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H27N3

Molecular Weight

357.22

AlogP

4.38

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

9.72

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	2547-66-2
NORMAN SUSDAT
FDA SRS	NB44XJH3W2
PubChem	75685
ChemSpider	68203.0

Resources

Reference

CAS NUMBER

2547-66-2

NORMAN SUSDAT

FDA SRS

NB44XJH3W2

PubChem

75685

ChemSpider

68203.0

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

1,3,5-TRIBENZYLHEXAHYDRO-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References