EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20976874

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20976874


InChI Key	CIBSMSXAOBGLGP-UHFFFAOYSA-N
Smiles	C1CC2=CC(=C3C4=C2C5=C6C(=C(C=C51)O)C(=O)C7=C(C=C(C8=C7C6=C4C9=C8C(=CC(=C9C3=O)O)O)O)O)O
InChI	InChI=1S/C30H14O8/c31-13-4-8-2-1-7-3-10-18-20(28(36)30(38)27(10)35)9-6-14(32)25(33)11-5-12-19-22(21(13)29(37)26(12)34)16(8)15(7)23(18)24(19)17(9)11/h3-6,31-33,35-36,38H,1-2H2

InChI Key

CIBSMSXAOBGLGP-UHFFFAOYSA-N

Smiles

C1CC2=CC(=C3C4=C2C5=C6C(=C(C=C51)O)C(=O)C7=C(C=C(C8=C7C6=C4C9=C8C(=CC(=C9C3=O)O)O)O)O)O

InChI

InChI=1S/C30H14O8/c31-13-4-8-2-1-7-3-10-18-20(28(36)30(38)27(10)35)9-6-14(32)25(33)11-5-12-19-22(21(13)29(37)26(12)34)16(8)15(7)23(18)24(19)17(9)11/h3-6,31-33,35-36,38H,1-2H2

Property Name	Value
Molecular Formula	C30H14O8
Molecular Weight	502.07
AlogP	4.56
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Polar Surface Area	155.52
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H14O8

Molecular Weight

502.07

AlogP

4.56

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Polar Surface Area

155.52

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	61350-17-2
NORMAN SUSDAT
PubChem	135159464
ChemSpider	4590639.0

Resources

Reference

CAS NUMBER

61350-17-2

NORMAN SUSDAT

PubChem

135159464

ChemSpider

4590639.0

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

3,8,9,10,12,13-HEXAHYDROXY-5,6-DIHYDRODIBENZO[BC,EF]CORONENE-1,2-DIONE

Structure

Physicochemical Descriptors

Cross References