EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WAB39D2LKD
EPA CompTox	DTXSID80144512

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WAB39D2LKD

EPA CompTox

DTXSID80144512


InChI Key	BAPJNTSMYWUXMK-UHFFFAOYSA-N
Smiles	CCC1NC(CC)NC(CC)N1
InChI	InChI=1S/C9H21N3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-12H,4-6H2,1-3H3/t7-,8-,9-

InChI Key

BAPJNTSMYWUXMK-UHFFFAOYSA-N

Smiles

CCC1NC(CC)NC(CC)N1

InChI

InChI=1S/C9H21N3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-12H,4-6H2,1-3H3/t7-,8-,9-

Property Name	Value
Molecular Formula	C9H21N3
Molecular Weight	171.17
AlogP	0.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	36.09
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H21N3

Molecular Weight

171.17

AlogP

0.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

36.09

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	102-26-1
NORMAN SUSDAT
FDA SRS	WAB39D2LKD
PubChem	66881
ChemSpider	60243.0

Resources

Reference

CAS NUMBER

102-26-1

NORMAN SUSDAT

FDA SRS

WAB39D2LKD

PubChem

66881

ChemSpider

60243.0

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

2,4,6-TRIETHYLHEXAHYDRO-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References