EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00234429

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00234429


InChI Key	XKXRMIZXLDXFLQ-UHFFFAOYSA-N
Smiles	Clc1c(Cl)cc(NC(=O)OCCN(CCc2ccccc2)c2ccc(C=C(C#N)C#N)cc2)cc1
InChI	InChI=1S/C27H22Cl2N4O2/c28-25-11-8-23(17-26(25)29)32-27(34)35-15-14-33(13-12-20-4-2-1-3-5-20)24-9-6-21(7-10-24)16-22(18-30)19-31/h1-11,16-17H,12-15H2,(H,32,34)

InChI Key

XKXRMIZXLDXFLQ-UHFFFAOYSA-N

Smiles

Clc1c(Cl)cc(NC(=O)OCCN(CCc2ccccc2)c2ccc(C=C(C#N)C#N)cc2)cc1

InChI

InChI=1S/C27H22Cl2N4O2/c28-25-11-8-23(17-26(25)29)32-27(34)35-15-14-33(13-12-20-4-2-1-3-5-20)24-9-6-21(7-10-24)16-22(18-30)19-31/h1-11,16-17H,12-15H2,(H,32,34)

Property Name	Value
Molecular Formula	C27H22Cl2N4O2
Molecular Weight	504.11
AlogP	6.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	92.64
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H22Cl2N4O2

Molecular Weight

504.11

AlogP

6.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

92.64

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	85223-05-8
NORMAN SUSDAT
PubChem	3020553
ChemSpider	2287409.0

Resources

Reference

CAS NUMBER

85223-05-8

NORMAN SUSDAT

PubChem

3020553

ChemSpider

2287409.0

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-((4-(2,2-DICYANOVINYL)PHENYL)(2-PHENYLETHYL)AMINO)ETHYL (3,4-DICHLOROPHENYL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References