EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20657510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20657510


InChI Key	GDJCQSNQOHRAGY-UHFFFAOYSA-N
Smiles	COc1c(Cl)ccc(B(O)O)c1F
InChI	InChI=1S/C7H7BClFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3

InChI Key

GDJCQSNQOHRAGY-UHFFFAOYSA-N

Smiles

COc1c(Cl)ccc(B(O)O)c1F

InChI

InChI=1S/C7H7BClFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3

Property Name	Value
Molecular Formula	C7H7B1Cl1F1O3
Molecular Weight	204.02
AlogP	0.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.69
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H7B1Cl1F1O3

Molecular Weight

204.02

AlogP

0.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.69

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	944129-07-1
NORMAN SUSDAT
PubChem	44129706
ChemSpider	26536032.0

Resources

Reference

CAS NUMBER

944129-07-1

NORMAN SUSDAT

PubChem

44129706

ChemSpider

26536032.0

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

(4-CHLORO-2-FLUORO-3-METHOXYPHENYL)BORONIC ACID

Structure

Physicochemical Descriptors

Cross References