EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	IRU3P7ZB3F
EPA CompTox	DTXSID0034223

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

IRU3P7ZB3F

EPA CompTox

DTXSID0034223


InChI Key	ZZYSLNWGKKDOML-UHFFFAOYSA-N
Smiles	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
InChI	InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

InChI Key

ZZYSLNWGKKDOML-UHFFFAOYSA-N

Smiles

CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C

InChI

InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

Property Name	Value
Molecular Formula	C18H24Cl1N3O1
Molecular Weight	333.16
AlogP	3.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.92
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H24Cl1N3O1

Molecular Weight

333.16

AlogP

3.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.92

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	119168-77-3
NORMAN SUSDAT
FDA SRS	IRU3P7ZB3F
PubChem	86354
ChemSpider	77872.0

Resources

Reference

CAS NUMBER

119168-77-3

NORMAN SUSDAT

FDA SRS

IRU3P7ZB3F

PubChem

86354

ChemSpider

77872.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References