EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	1A7Q3KY3LH
EPA CompTox	DTXSID00174250

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

1A7Q3KY3LH

EPA CompTox

DTXSID00174250


InChI Key	JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Smiles	COC1=C(O)C=C2OC(=O)C(OC3=CC4=C(C=CC(=O)O4)C=C3)=CC2=C1
InChI	InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3

InChI Key

JRHMMVBOTXEHGJ-UHFFFAOYSA-N

Smiles

COC1=C(O)C=C2OC(=O)C(OC3=CC4=C(C=CC(=O)O4)C=C3)=CC2=C1

InChI

InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3

Property Name	Value
Molecular Formula	C19H12O7
Molecular Weight	352.06
AlogP	3.41
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	99.11
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H12O7

Molecular Weight

352.06

AlogP

3.41

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

99.11

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	2034-69-7
NORMAN SUSDAT
FDA SRS	1A7Q3KY3LH
PubChem	5281406
ChemSpider	4444756.0

Resources

Reference

CAS NUMBER

2034-69-7

NORMAN SUSDAT

FDA SRS

1A7Q3KY3LH

PubChem

5281406

ChemSpider

4444756.0

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

DAPHNORETIN

Structure

Physicochemical Descriptors

Cross References