EcoDrugPlus


Synonyms	Reynosin
Molecule Category	Free-form
UNII	N26569L9V4
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

Reynosin

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	FKBUODICGDOIGB-PFFFPCNUSA-N
Smiles	C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]1C(=C)CC[C@H]2O
InChI	InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1

InChI Key

FKBUODICGDOIGB-PFFFPCNUSA-N

Smiles

C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]1C(=C)CC[C@H]2O

InChI

InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1

Property Name	Value
Molecular Formula	C15H20O3
Molecular Weight	248.32
AlogP	2.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H20O3

Molecular Weight

248.32

AlogP

2.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.53

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

18.0

Resources	Reference
ChEMBL	CHEMBL272178
FDA SRS	N26569L9V4
PubChem	482788
SureChEMBL	SCHEMBL1683362
ZINC	ZINC06491310

Resources

Reference

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

REYNOSIN

Structure

Physicochemical Descriptors

Cross References