EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5H8WJ8C1XR
EPA CompTox	DTXSID80865134

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5H8WJ8C1XR

EPA CompTox

DTXSID80865134


InChI Key	NZBXAYHLQSMNQS-UHFFFAOYSA-N
Smiles	CC(C)(C)N(CC(O)c1ccc(O)c(CO)c1)Cc1ccccc1
InChI	InChI=1S/C20H27NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,19,22-24H,12-14H2,1-3H3

InChI Key

NZBXAYHLQSMNQS-UHFFFAOYSA-N

Smiles

CC(C)(C)N(CC(O)c1ccc(O)c(CO)c1)Cc1ccccc1

InChI

InChI=1S/C20H27NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,19,22-24H,12-14H2,1-3H3

Property Name	Value
Molecular Formula	C20H27N1O3
Molecular Weight	329.2
AlogP	3.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	63.93
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H27N1O3

Molecular Weight

329.2

AlogP

3.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

63.93

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	24085-03-8
NORMAN SUSDAT
FDA SRS	5H8WJ8C1XR
PubChem	91122
ChemSpider	82276.0

Resources

Reference

CAS NUMBER

24085-03-8

NORMAN SUSDAT

FDA SRS

5H8WJ8C1XR

PubChem

91122

ChemSpider

82276.0

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

N-BENZYL ALBUTEROL

Structure

Physicochemical Descriptors

Cross References