EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UYA9VG303S
EPA CompTox	DTXSID20145649

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UYA9VG303S

EPA CompTox

DTXSID20145649


InChI Key	HKELWJONQIFBPO-UHFFFAOYSA-N
Smiles	OC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChI	InChI=1S/C10H4Cl5N3O2/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20/h1-3H,(H,19,20)

InChI Key

HKELWJONQIFBPO-UHFFFAOYSA-N

Smiles

OC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C10H4Cl5N3O2/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20/h1-3H,(H,19,20)

Property Name	Value
Molecular Formula	C10H4Cl5N3O2
Molecular Weight	372.87
AlogP	4.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	68.01
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H4Cl5N3O2

Molecular Weight

372.87

AlogP

4.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

68.01

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	103112-36-3
NORMAN SUSDAT
FDA SRS	UYA9VG303S
PubChem	93536
ChemSpider	84438.0

Resources

Reference

CAS NUMBER

103112-36-3

NORMAN SUSDAT

FDA SRS

UYA9VG303S

PubChem

93536

ChemSpider

84438.0

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...

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Last update: Monday, 3 November 2025

1-(2,4-DICHLOROPHENYL)-5-(TRICHLOROMETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References