EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9G8YA885ND
EPA CompTox	DTXSID40176713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9G8YA885ND

EPA CompTox

DTXSID40176713


InChI Key	CQDORQXCAOMVBU-UHFFFAOYSA-N
Smiles	CCCc1nc(C)cc(n1)N(CCO)CCO
InChI	InChI=1S/C12H21N3O2/c1-3-4-11-13-10(2)9-12(14-11)15(5-7-16)6-8-17/h9,16-17H,3-8H2,1-2H3

InChI Key

CQDORQXCAOMVBU-UHFFFAOYSA-N

Smiles

CCCc1nc(C)cc(n1)N(CCO)CCO

InChI

InChI=1S/C12H21N3O2/c1-3-4-11-13-10(2)9-12(14-11)15(5-7-16)6-8-17/h9,16-17H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C12H21N3O2
Molecular Weight	239.16
AlogP	0.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	69.48
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H21N3O2

Molecular Weight

239.16

AlogP

0.53

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

69.48

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22177-56-6
NORMAN SUSDAT
FDA SRS	9G8YA885ND
PubChem	89614
ChemSpider	80882.0

Resources

Reference

CAS NUMBER

22177-56-6

NORMAN SUSDAT

FDA SRS

9G8YA885ND

PubChem

89614

ChemSpider

80882.0

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

2,2'-(6-METHYL-2-PROPYLPYRIMIDIN-4-YL)IMINODIETHANOL

Structure

Physicochemical Descriptors

Cross References