EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W09SX84JTI
EPA CompTox	DTXSID20866382

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W09SX84JTI

EPA CompTox

DTXSID20866382


InChI Key	UWYLQWLJGMLJQF-UHFFFAOYSA-N
Smiles	CCC(C)NCC(c1ccc(cc1)N)O
InChI	InChI=1S/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3

InChI Key

UWYLQWLJGMLJQF-UHFFFAOYSA-N

Smiles

CCC(C)NCC(c1ccc(cc1)N)O

InChI

InChI=1S/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3

Property Name	Value
Molecular Formula	C12H20N2O1
Molecular Weight	208.16
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	58.28
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H20N2O1

Molecular Weight

208.16

AlogP

1.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

58.28

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	54063-25-1
NORMAN SUSDAT
FDA SRS	W09SX84JTI
PubChem	40983
ChemSpider	37407.0

Resources

Reference

CAS NUMBER

54063-25-1

NORMAN SUSDAT

FDA SRS

W09SX84JTI

PubChem

40983

ChemSpider

37407.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AMITEROL

Structure

Physicochemical Descriptors

Cross References