EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R2XTF69CUJ
EPA CompTox	DTXSID00147202

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R2XTF69CUJ

EPA CompTox

DTXSID00147202


InChI Key	FBXRCTMIDHCRDT-UHFFFAOYSA-N
Smiles	CC(C)N1CN(CN(C1)C(C)C)C(C)C
InChI	InChI=1S/C12H27N3/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h10-12H,7-9H2,1-6H3

InChI Key

FBXRCTMIDHCRDT-UHFFFAOYSA-N

Smiles

CC(C)N1CN(CN(C1)C(C)C)C(C)C

InChI

InChI=1S/C12H27N3/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h10-12H,7-9H2,1-6H3

Property Name	Value
Molecular Formula	C12H27N3
Molecular Weight	213.22
AlogP	2.0
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	9.72
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H27N3

Molecular Weight

213.22

AlogP

2.0

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

9.72

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	10556-98-6
NORMAN SUSDAT
FDA SRS	R2XTF69CUJ
PubChem	25374
ChemSpider	23689.0

Resources

Reference

CAS NUMBER

10556-98-6

NORMAN SUSDAT

FDA SRS

R2XTF69CUJ

PubChem

25374

ChemSpider

23689.0

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-TRI(ISOPROPYL)HEXAHYDRO-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References