EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	891H89GFT4
EPA CompTox	DTXSID30866414

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

891H89GFT4

EPA CompTox

DTXSID30866414


InChI Key	SSEBTPPFLLCUMN-UHFFFAOYSA-N
Smiles	OC(C=1OC2=C(C=CC=C2CC)C1)CNC(C)(C)C
InChI	InChI=1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

InChI Key

SSEBTPPFLLCUMN-UHFFFAOYSA-N

Smiles

OC(C=1OC2=C(C=CC=C2CC)C1)CNC(C)(C)C

InChI

InChI=1/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

Property Name	Value
Molecular Formula	C16H23NO2
Molecular Weight	261.17
AlogP	3.42
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	45.4
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H23NO2

Molecular Weight

261.17

AlogP

3.42

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

45.4

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	54340-62-4
NORMAN SUSDAT
FDA SRS	891H89GFT4
PubChem	71733

Resources

Reference

CAS NUMBER

54340-62-4

NORMAN SUSDAT

FDA SRS

891H89GFT4

PubChem

71733

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

BUFURALOL

Structure

Physicochemical Descriptors

Cross References