EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E4ES684O93
EPA CompTox	DTXSID0040389

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E4ES684O93

EPA CompTox

DTXSID0040389


InChI Key	BLZVCIGGICSWIG-UHFFFAOYSA-N
Smiles	B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN
InChI	InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2

InChI Key

BLZVCIGGICSWIG-UHFFFAOYSA-N

Smiles

B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN

InChI

InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2

Property Name	Value
Molecular Formula	C14H16B1N1O1
Molecular Weight	225.13
AlogP	0.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	35.25
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H16B1N1O1

Molecular Weight

225.13

AlogP

0.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

35.25

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	524-95-8
NORMAN SUSDAT
FDA SRS	E4ES684O93
PubChem	1598
ChemSpider	1540.0

Resources

Reference

CAS NUMBER

524-95-8

NORMAN SUSDAT

FDA SRS

E4ES684O93

PubChem

1598

ChemSpider

1540.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINOETHOXYDIPHENYLBORATE

Structure

Physicochemical Descriptors

Cross References