EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	77C500W1A2
EPA CompTox	DTXSID80197684

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

77C500W1A2

EPA CompTox

DTXSID80197684


InChI Key	LAJSXCAVRQXZIO-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C2)C=C(O)C=C1O
InChI	InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

InChI Key

LAJSXCAVRQXZIO-UHFFFAOYSA-N

Smiles

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C2)C=C(O)C=C1O

InChI

InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

Property Name	Value
Molecular Formula	C15H12O4
Molecular Weight	256.07
AlogP	2.25
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Polar Surface Area	77.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12O4

Molecular Weight

256.07

AlogP

2.25

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Polar Surface Area

77.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	491-60-1
NORMAN SUSDAT
FDA SRS	77C500W1A2
PubChem	122635
ChemSpider	109339.0

Resources

Reference

CAS NUMBER

491-60-1

NORMAN SUSDAT

FDA SRS

77C500W1A2

PubChem

122635

ChemSpider

109339.0

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

EMODIN ANTHRONE

Structure

Physicochemical Descriptors

Cross References