EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C2O101E6G4
EPA CompTox	DTXSID0032655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C2O101E6G4

EPA CompTox

DTXSID0032655


InChI Key	PPDBOQMNKNNODG-ZROIWOOFSA-N
Smiles	CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
InChI	InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9-

InChI Key

PPDBOQMNKNNODG-ZROIWOOFSA-N

Smiles

CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1

InChI

InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9-

Property Name	Value
Molecular Formula	C17H20Cl1N3O1
Molecular Weight	317.13
AlogP	3.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.94
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20Cl1N3O1

Molecular Weight

317.13

AlogP

3.57

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.94

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	131983-72-7
NORMAN SUSDAT
FDA SRS	C2O101E6G4
PubChem	6436449
ChemSpider	4941086.0

Resources

Reference

CAS NUMBER

131983-72-7

NORMAN SUSDAT

FDA SRS

C2O101E6G4

PubChem

6436449

ChemSpider

4941086.0

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

TRITICONAZOLE

Structure

Physicochemical Descriptors

Cross References