EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2LHF7496CL
EPA CompTox	DTXSID801155636

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2LHF7496CL

EPA CompTox

DTXSID801155636


InChI Key	NLPVLRRBVJWADT-UHFFFAOYSA-N
Smiles	Clc1cc(ccc1C#N)-c1ccnn1C1CCCCO1
InChI	InChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2

InChI Key

NLPVLRRBVJWADT-UHFFFAOYSA-N

Smiles

Clc1cc(ccc1C#N)-c1ccnn1C1CCCCO1

InChI

InChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2

Property Name	Value
Molecular Formula	C15H14Cl1N3O1
Molecular Weight	287.08
AlogP	3.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	50.84
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H14Cl1N3O1

Molecular Weight

287.08

AlogP

3.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

50.84

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1297537-35-9
NORMAN SUSDAT
FDA SRS	2LHF7496CL
PubChem	70656253

Resources

Reference

CAS NUMBER

1297537-35-9

NORMAN SUSDAT

FDA SRS

2LHF7496CL

PubChem

70656253

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-CHLORO-4-(1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOL-5-YL)BENZONITRILE

Structure

Physicochemical Descriptors

Cross References