EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G0E609666R
EPA CompTox	DTXSID2058178

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G0E609666R

EPA CompTox

DTXSID2058178


InChI Key	URDNHJIVMYZFRT-UHFFFAOYSA-N
Smiles	CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1
InChI	InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3

InChI Key

URDNHJIVMYZFRT-UHFFFAOYSA-N

Smiles

CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1

InChI

InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3

Property Name	Value
Molecular Formula	C15H19Cl2N3O1
Molecular Weight	327.09
AlogP	3.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	50.94
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H19Cl2N3O1

Molecular Weight

327.09

AlogP

3.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

50.94

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	75736-33-3
NORMAN SUSDAT
FDA SRS	G0E609666R
PubChem	53309
ChemSpider	48148.0

Resources

Reference

CAS NUMBER

75736-33-3

NORMAN SUSDAT

FDA SRS

G0E609666R

PubChem

53309

ChemSpider

48148.0

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

DICLOBUTRAZOL

Structure

Physicochemical Descriptors

Cross References