EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X3TZ97444K
EPA CompTox	DTXSID5059032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X3TZ97444K

EPA CompTox

DTXSID5059032


InChI Key	VASMRQAVWVVDPA-UHFFFAOYSA-N
Smiles	C1N(CN(CN1c1ccccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H21N3/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15H,16-18H2

InChI Key

VASMRQAVWVVDPA-UHFFFAOYSA-N

Smiles

C1N(CN(CN1c1ccccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H21N3/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15H,16-18H2

Property Name	Value
Molecular Formula	C21H21N3
Molecular Weight	315.17
AlogP	4.39
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	9.72
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H21N3

Molecular Weight

315.17

AlogP

4.39

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

9.72

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	91-78-1
NORMAN SUSDAT
FDA SRS	X3TZ97444K
PubChem	7065
ChemSpider	6798.0

Resources

Reference

CAS NUMBER

91-78-1

NORMAN SUSDAT

FDA SRS

X3TZ97444K

PubChem

7065

ChemSpider

6798.0

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-TRIAZINE, HEXAHYDRO-1,3,5-TRIPHENYL-

Structure

Physicochemical Descriptors

Cross References