EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	R6E2918904
EPA CompTox	DTXSID70894751

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

R6E2918904

EPA CompTox

DTXSID70894751


InChI Key	VJQAFLAZRVKAKM-VZLIPTOUSA-N
Smiles	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
InChI	InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1

InChI Key

VJQAFLAZRVKAKM-VZLIPTOUSA-N

Smiles

CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO

InChI

InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1

Property Name	Value
Molecular Formula	C15H16O5
Molecular Weight	276.1
AlogP	0.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	83.83
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H16O5

Molecular Weight

276.1

AlogP

0.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

83.83

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1891-29-8
NORMAN SUSDAT
FDA SRS	R6E2918904
PubChem	442266
ChemSpider	390746.0

Resources

Reference

CAS NUMBER

1891-29-8

NORMAN SUSDAT

FDA SRS

R6E2918904

PubChem

442266

ChemSpider

390746.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

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