EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U2XH7J8MVP
EPA CompTox	DTXSID50211200

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U2XH7J8MVP

EPA CompTox

DTXSID50211200


InChI Key	XINJBHMYJJBTBJ-UHFFFAOYSA-N
Smiles	OCCN(CCO)c1cccc(Br)c1
InChI	InChI=1S/C10H14BrNO2/c11-9-2-1-3-10(8-9)12(4-6-13)5-7-14/h1-3,8,13-14H,4-7H2

InChI Key

XINJBHMYJJBTBJ-UHFFFAOYSA-N

Smiles

OCCN(CCO)c1cccc(Br)c1

InChI

InChI=1S/C10H14BrNO2/c11-9-2-1-3-10(8-9)12(4-6-13)5-7-14/h1-3,8,13-14H,4-7H2

Property Name	Value
Molecular Formula	C10H14Br1N1O2
Molecular Weight	259.02
AlogP	1.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	43.7
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14Br1N1O2

Molecular Weight

259.02

AlogP

1.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

43.7

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	62143-14-0
NORMAN SUSDAT
FDA SRS	U2XH7J8MVP
PubChem	6454352
ChemSpider	4956678.0

Resources

Reference

CAS NUMBER

62143-14-0

NORMAN SUSDAT

FDA SRS

U2XH7J8MVP

PubChem

6454352

ChemSpider

4956678.0

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...

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Last update: Monday, 3 November 2025

2,2'-((3-BROMOPHENYL)IMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References