EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YKF5TM6TJZ
EPA CompTox	DTXSID20176110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YKF5TM6TJZ

EPA CompTox

DTXSID20176110


InChI Key	SGXWKWVVMYKJNN-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C(CC#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI	InChI=1S/C21H14Cl3N/c22-18-7-1-15(2-8-18)21(13-14-25,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12H,13H2

InChI Key

SGXWKWVVMYKJNN-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C(CC#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1

InChI

InChI=1S/C21H14Cl3N/c22-18-7-1-15(2-8-18)21(13-14-25,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12H,13H2

Property Name	Value
Molecular Formula	C21H14Cl3N1
Molecular Weight	385.02
AlogP	6.89
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.79
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H14Cl3N1

Molecular Weight

385.02

AlogP

6.89

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.79

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	2172-51-2
NORMAN SUSDAT
FDA SRS	YKF5TM6TJZ
PubChem	75115
ChemSpider	67666.0

Resources

Reference

CAS NUMBER

2172-51-2

NORMAN SUSDAT

FDA SRS

YKF5TM6TJZ

PubChem

75115

ChemSpider

67666.0

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-TRIS(4-CHLOROPHENYL)PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References