EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I98GXM21LM
EPA CompTox	DTXSID6047280

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I98GXM21LM

EPA CompTox

DTXSID6047280


InChI Key	FQEBOQLYHASAOY-UHFFFAOYSA-N
Smiles	CNCC1=C(C=CC(=C1)F)OC2=CC(=C(C=C2)Cl)Cl
InChI	InChI=1S/C14H12Cl2FNO/c1-18-8-9-6-10(17)2-5-14(9)19-11-3-4-12(15)13(16)7-11/h2-7,18H,8H2,1H3

InChI Key

FQEBOQLYHASAOY-UHFFFAOYSA-N

Smiles

CNCC1=C(C=CC(=C1)F)OC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C14H12Cl2FNO/c1-18-8-9-6-10(17)2-5-14(9)19-11-3-4-12(15)13(16)7-11/h2-7,18H,8H2,1H3

Property Name	Value
Molecular Formula	C14H12Cl2F1N1O1
Molecular Weight	299.03
AlogP	4.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	21.26
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12Cl2F1N1O1

Molecular Weight

299.03

AlogP

4.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

21.26

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	289716-94-5
NORMAN SUSDAT
FDA SRS	I98GXM21LM
PubChem	9861124
ChemSpider	8036821.0

Resources

Reference

CAS NUMBER

289716-94-5

NORMAN SUSDAT

FDA SRS

I98GXM21LM

PubChem

9861124

ChemSpider

8036821.0

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

CP-607366

Structure

Physicochemical Descriptors

Cross References