EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3C7ST4DI17
EPA CompTox	DTXSID1058137

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3C7ST4DI17

EPA CompTox

DTXSID1058137


InChI Key	YQVMVCCFZCMYQB-UHFFFAOYSA-N
Smiles	CC(C(=O)O)N(c1ccc(c(c1)Cl)F)C(=O)c2ccccc2
InChI	InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)

InChI Key

YQVMVCCFZCMYQB-UHFFFAOYSA-N

Smiles

CC(C(=O)O)N(c1ccc(c(c1)Cl)F)C(=O)c2ccccc2

InChI

InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)

Property Name	Value
Molecular Formula	C16H13Cl1F1N1O3
Molecular Weight	321.06
AlogP	3.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	57.61
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H13Cl1F1N1O3

Molecular Weight

321.06

AlogP

3.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

57.61

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	58667-63-3
NORMAN SUSDAT
FDA SRS	3C7ST4DI17
PubChem	42807
ChemSpider	39044.0

Resources

Reference

CAS NUMBER

58667-63-3

NORMAN SUSDAT

FDA SRS

3C7ST4DI17

PubChem

42807

ChemSpider

39044.0

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

FLAMPROP

Structure

Physicochemical Descriptors

Cross References