EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B6T1JTM6KZ
EPA CompTox	DTXSID8024315

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B6T1JTM6KZ

EPA CompTox

DTXSID8024315


InChI Key	HZJKXKUJVSEEFU-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2
InChI	InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

InChI Key

HZJKXKUJVSEEFU-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C(C#N)(CCCC)Cn2ncnc2

InChI

InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

Property Name	Value
Molecular Formula	C15H17Cl1N4
Molecular Weight	288.11
AlogP	3.58
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	54.5
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H17Cl1N4

Molecular Weight

288.11

AlogP

3.58

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

54.5

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	88671-89-0
NORMAN SUSDAT
FDA SRS	B6T1JTM6KZ
PubChem	6336
ChemSpider	6096.0

Resources

Reference

CAS NUMBER

88671-89-0

NORMAN SUSDAT

FDA SRS

B6T1JTM6KZ

PubChem

6336

ChemSpider

6096.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MYCLOBUTANIL

Structure

Physicochemical Descriptors

Cross References