EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	6PLV42R3ZA
EPA CompTox	DTXSID2024242

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

6PLV42R3ZA

EPA CompTox

DTXSID2024242


InChI Key	RMOGWMIKYWRTKW-KGLIPLIRSA-N
Smiles	CC(C)(C)[C@@H](O)[C@@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1
InChI	InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/s2

InChI Key

RMOGWMIKYWRTKW-KGLIPLIRSA-N

Smiles

CC(C)(C)[C@@H](O)[C@@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1

InChI

InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/s2

Property Name	Value
Molecular Formula	C15H20Cl1N3O1
Molecular Weight	293.13
AlogP	3.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	50.94
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H20Cl1N3O1

Molecular Weight

293.13

AlogP

3.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

50.94

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	76738-62-0
NORMAN SUSDAT
FDA SRS	6PLV42R3ZA
PubChem	158076
ChemSpider	139083.0

Resources

Reference

CAS NUMBER

76738-62-0

NORMAN SUSDAT

FDA SRS

6PLV42R3ZA

PubChem

158076

ChemSpider

139083.0

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

PACLOBUTRAZOL

Structure

Physicochemical Descriptors

Cross References