EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9S852JK8G7
EPA CompTox	DTXSID50206712

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9S852JK8G7

EPA CompTox

DTXSID50206712


InChI Key	QNLXJYQUWCNYBH-UHFFFAOYSA-N
Smiles	OC1(CC[NH2+]CC1)c1ccc(Br)cc1
InChI	InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

InChI Key

QNLXJYQUWCNYBH-UHFFFAOYSA-N

Smiles

OC1(CC[NH2+]CC1)c1ccc(Br)cc1

InChI

InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

Property Name	Value
Molecular Formula	C11H14Br1N1O1
Molecular Weight	255.03
AlogP	2.02
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	32.26
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14Br1N1O1

Molecular Weight

255.03

AlogP

2.02

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

32.26

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	57988-58-6
NORMAN SUSDAT
FDA SRS	9S852JK8G7
PubChem	93911
ChemSpider	84760.0

Resources

Reference

CAS NUMBER

57988-58-6

NORMAN SUSDAT

FDA SRS

9S852JK8G7

PubChem

93911

ChemSpider

84760.0

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

4-(4-BROMOPHENYL)PIPERIDIN-4-OL

Structure

Physicochemical Descriptors

Cross References