EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2275J8T4DH
EPA CompTox	DTXSID2067454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2275J8T4DH

EPA CompTox

DTXSID2067454


InChI Key	HYEOYFUOERFWIX-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCOCCCN
InChI	InChI=1S/C12H27NO/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12H,3-11,13H2,1-2H3

InChI Key

HYEOYFUOERFWIX-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCOCCCN

InChI

InChI=1S/C12H27NO/c1-12(2)8-5-3-4-6-10-14-11-7-9-13/h12H,3-11,13H2,1-2H3

Property Name	Value
Molecular Formula	C12H27N1O1
Molecular Weight	201.21
AlogP	2.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	35.25
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H27N1O1

Molecular Weight

201.21

AlogP

2.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

35.25

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	29317-52-0
NORMAN SUSDAT
FDA SRS	2275J8T4DH
PubChem	121810
ChemSpider	108680.0

Resources

Reference

CAS NUMBER

29317-52-0

NORMAN SUSDAT

FDA SRS

2275J8T4DH

PubChem

121810

ChemSpider

108680.0

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-PROPANAMINE, 3-(ISONONYLOXY)-

Structure

Physicochemical Descriptors

Cross References