EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HB7AST2646
EPA CompTox	DTXSID00241032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HB7AST2646

EPA CompTox

DTXSID00241032


InChI Key	MWGZEZROFNLUBT-UHFFFAOYSA-N
Smiles	Clc1ccc(NC(=O)Oc2c(Br)cc(cc2Br)C#N)cc1
InChI	InChI=1S/C14H7Br2ClN2O2/c15-11-5-8(7-18)6-12(16)13(11)21-14(20)19-10-3-1-9(17)2-4-10/h1-6H,(H,19,20)

InChI Key

MWGZEZROFNLUBT-UHFFFAOYSA-N

Smiles

Clc1ccc(NC(=O)Oc2c(Br)cc(cc2Br)C#N)cc1

InChI

InChI=1S/C14H7Br2ClN2O2/c15-11-5-8(7-18)6-12(16)13(11)21-14(20)19-10-3-1-9(17)2-4-10/h1-6H,(H,19,20)

Property Name	Value
Molecular Formula	C14H7Br2Cl1N2O2
Molecular Weight	427.86
AlogP	5.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	62.12
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H7Br2Cl1N2O2

Molecular Weight

427.86

AlogP

5.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

62.12

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94201-95-3
NORMAN SUSDAT
FDA SRS	HB7AST2646
PubChem	16206062
ChemSpider	2290043.0

Resources

Reference

CAS NUMBER

94201-95-3

NORMAN SUSDAT

FDA SRS

HB7AST2646

PubChem

16206062

ChemSpider

2290043.0

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

2,6-DIBROMO-4-CYANOPHENYL 4-CHLOROPHENYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References