EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EDN2NBH5SS
EPA CompTox	DTXSID80187964

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EDN2NBH5SS

EPA CompTox

DTXSID80187964


InChI Key	NDAUXUAQIAJITI-LBPRGKRZSA-N
Smiles	CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1;CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1;[Cl-].CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.[H+]
InChI	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

InChI Key

NDAUXUAQIAJITI-LBPRGKRZSA-N

Smiles

CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1;CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1;[Cl-].CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.[H+]

InChI

InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1

Property Name	Value
Molecular Formula	C13H21N1O3
Molecular Weight	239.15
AlogP	1.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	72.72
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H21N1O3

Molecular Weight

239.15

AlogP

1.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

72.72

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	34391-04-3
NORMAN SUSDAT
FDA SRS	EDN2NBH5SS

Resources

Reference

CAS NUMBER

34391-04-3

NORMAN SUSDAT

FDA SRS

EDN2NBH5SS

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

LEVALBUTEROL

Structure

Physicochemical Descriptors

Cross References