EcoDrugPlus


Synonyms	Ro-201815
Molecule Category	Free-form
UNII	7T03QW0G7C
EPA CompTox	DTXSID40187682
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Ro-201815

Molecule Category

Free-form

UNII

7T03QW0G7C

EPA CompTox

DTXSID40187682

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	LTCDLGUFORGHGY-UHFFFAOYSA-N
Smiles	CN1C(=O)CN=C(c2ccccc2F)c3cc(N)ccc13
InChI	InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3

InChI Key

LTCDLGUFORGHGY-UHFFFAOYSA-N

Smiles

CN1C(=O)CN=C(c2ccccc2F)c3cc(N)ccc13

InChI

InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3

Property Name	Value
Molecular Formula	C16H14FN3O
Molecular Weight	283.3
AlogP	1.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	58.69
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H14FN3O

Molecular Weight

283.3

AlogP

1.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

58.69

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	34084-50-9
ChEMBL	CHEMBL151121
FDA SRS	7T03QW0G7C
PubChem	92294
SureChEMBL	SCHEMBL11072824
ZINC	ZINC02569742

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

7-AMINO-FLUNITRAZEPAM

Structure

Physicochemical Descriptors

Cross References