EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M4G34404CX
EPA CompTox	DTXSID8023507

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M4G34404CX

EPA CompTox

DTXSID8023507


InChI Key	ADUKCCWBEDSMEB-UHFFFAOYNA-N
Smiles	CC(C)NC[C@H](O)COc1ccc(O)cc1
InChI	InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1

InChI Key

ADUKCCWBEDSMEB-UHFFFAOYNA-N

Smiles

CC(C)NC[C@H](O)COc1ccc(O)cc1

InChI

InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1

Property Name	Value
Molecular Formula	C12H19N1O3
Molecular Weight	225.14
AlogP	1.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	61.72
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H19N1O3

Molecular Weight

225.14

AlogP

1.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

61.72

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	57526-81-5
NORMAN SUSDAT
FDA SRS	M4G34404CX
ChemSpider	158586.0

Resources

Reference

CAS NUMBER

57526-81-5

NORMAN SUSDAT

FDA SRS

M4G34404CX

ChemSpider

158586.0

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

PRENALTEROL

Structure

Physicochemical Descriptors

Cross References