EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	14W4BPM5FB
EPA CompTox	DTXSID001018995

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

14W4BPM5FB

EPA CompTox

DTXSID001018995


InChI Key	ZKSZEJFBGODIJW-GMDXDWKASA-N
Smiles	OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1

InChI Key

ZKSZEJFBGODIJW-GMDXDWKASA-N

Smiles

OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1

Property Name	Value
Molecular Formula	C14H17NO6
Molecular Weight	295.11
AlogP	-0.93
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	123.17
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H17NO6

Molecular Weight

295.11

AlogP

-0.93

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

123.17

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	99-18-3
NORMAN SUSDAT
FDA SRS	14W4BPM5FB
PubChem	119033
ChemSpider	106360.0

Resources

Reference

CAS NUMBER

99-18-3

NORMAN SUSDAT

FDA SRS

14W4BPM5FB

PubChem

119033

ChemSpider

106360.0

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, 23^rd March 2026

PRUNASIN

Structure

Physicochemical Descriptors

Cross References