EcoDrugPlus


Synonyms	Theracys
Molecule Category	Free-form
UNII	5353I8I6YS
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

Theracys

Molecule Category

Free-form

UNII

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	GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Smiles	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
InChI	InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

InChI Key

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Smiles

CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O

InChI

InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

Property Name	Value
Molecular Formula	C16H19NO4
Molecular Weight	289.33
AlogP	-1.14
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	66.84
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H19NO4

Molecular Weight

289.33

AlogP

-1.14

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

66.84

Molecular species

ZWITTERION

Aromatic Rings

1.0

Heavy Atoms

21.0

Resources	Reference
ChEMBL	CHEMBL1231248
FDA SRS	5353I8I6YS
PDB	BCG
PubChem	24916772
SureChEMBL	SCHEMBL116803
ZINC	ZINC02572652

Resources

Reference

ChEMBL

FDA SRS

PDB

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THERACYS

Structure

Physicochemical Descriptors

Cross References