EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50208175

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50208175


InChI Key	QHSMEGADRFZVNE-UHFFFAOYSA-N
Smiles	c1ccc(c(c1)C2=NCc3cnc(n3-c4c2cc(cc4)Cl)CO)F
InChI	InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2

InChI Key

QHSMEGADRFZVNE-UHFFFAOYSA-N

Smiles

c1ccc(c(c1)C2=NCc3cnc(n3-c4c2cc(cc4)Cl)CO)F

InChI

InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2

Property Name	Value
Molecular Formula	C18H13Cl1F1N3O1
Molecular Weight	341.07
AlogP	3.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.41
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H13Cl1F1N3O1

Molecular Weight

341.07

AlogP

3.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.41

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	59468-90-5
NORMAN SUSDAT
PubChem	107917
ChemSpider	97043.0

Resources

Reference

CAS NUMBER

59468-90-5

NORMAN SUSDAT

PubChem

107917

ChemSpider

97043.0

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

1-HYDROXYMETHYLMIDAZOLAM

Structure

Physicochemical Descriptors

Cross References