EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	9AS77VIF6N
EPA CompTox	DTXSID80214744

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

9AS77VIF6N

EPA CompTox

DTXSID80214744


InChI Key	KCVXNPDAHDGXFD-YOVYLDAJSA-N
Smiles	OC[C@H]1O[C@@H](O[C@H](C#N)C2=CC(O)=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1

InChI Key

KCVXNPDAHDGXFD-YOVYLDAJSA-N

Smiles

OC[C@H]1O[C@@H](O[C@H](C#N)C2=CC(O)=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1

Property Name	Value
Molecular Formula	C14H17NO7
Molecular Weight	311.1
AlogP	-1.23
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	143.4
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H17NO7

Molecular Weight

311.1

AlogP

-1.23

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

143.4

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	645-02-3
NORMAN SUSDAT
FDA SRS	9AS77VIF6N
PubChem	441473
ChemSpider	390197.0

Resources

Reference

CAS NUMBER

645-02-3

NORMAN SUSDAT

FDA SRS

9AS77VIF6N

PubChem

441473

ChemSpider

390197.0

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

ZIERIN

Structure

Physicochemical Descriptors

Cross References