EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	94218WFP5T
EPA CompTox	DTXSID0040969

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

94218WFP5T

EPA CompTox

DTXSID0040969


InChI Key	BBFQZRXNYIEMAW-UHFFFAOYSA-N
Smiles	COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O
InChI	InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

InChI Key

BBFQZRXNYIEMAW-UHFFFAOYSA-N

Smiles

COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O

InChI

InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

Property Name	Value
Molecular Formula	C17H11N1O7
Molecular Weight	341.05
AlogP	3.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	108.13
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H11N1O7

Molecular Weight

341.05

AlogP

3.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

108.13

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	313-67-7
NORMAN SUSDAT
FDA SRS	94218WFP5T
PubChem	2236
ChemSpider	2149.0

Resources

Reference

CAS NUMBER

313-67-7

NORMAN SUSDAT

FDA SRS

94218WFP5T

PubChem

2236

ChemSpider

2149.0

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

ARISTOLOCHIC ACID

Structure

Physicochemical Descriptors

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