EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KF18F70UF3
EPA CompTox	DTXSID0040751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KF18F70UF3

EPA CompTox

DTXSID0040751


InChI Key	CBPJQFCAFFNICX-IBGZPJMESA-N
Smiles	CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI	InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1

InChI Key

CBPJQFCAFFNICX-IBGZPJMESA-N

Smiles

CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1

Property Name	Value
Molecular Formula	C21H23N1O4
Molecular Weight	353.16
AlogP	4.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	79.12
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H23N1O4

Molecular Weight

353.16

AlogP

4.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

79.12

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	35661-60-0
NORMAN SUSDAT
FDA SRS	KF18F70UF3
PubChem	1549133
ChemSpider	4157.0

Resources

Reference

CAS NUMBER

35661-60-0

NORMAN SUSDAT

FDA SRS

KF18F70UF3

PubChem

1549133

ChemSpider

4157.0

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

N-(9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE

Structure

Physicochemical Descriptors

Cross References