EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4R73B8X40P
EPA CompTox	DTXSID6059578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4R73B8X40P

EPA CompTox

DTXSID6059578


InChI Key	LLBIOIRWAYBCKK-UHFFFAOYSA-N
Smiles	O=C1c2ccccc2c2cc3c4c5c2c1ccc5cc1c2ccccc2C(=O)c(cc3)c41
InChI	InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H

InChI Key

LLBIOIRWAYBCKK-UHFFFAOYSA-N

Smiles

O=C1c2ccccc2c2cc3c4c5c2c1ccc5cc1c2ccccc2C(=O)c(cc3)c41

InChI

InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H

Property Name	Value
Molecular Formula	C30H14O2
Molecular Weight	406.1
AlogP	6.79
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C30H14O2

Molecular Weight

406.1

AlogP

6.79

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	128-70-1
NORMAN SUSDAT
FDA SRS	4R73B8X40P
PubChem	31414
ChemSpider	29144.0

Resources

Reference

CAS NUMBER

128-70-1

NORMAN SUSDAT

FDA SRS

4R73B8X40P

PubChem

31414

ChemSpider

29144.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

8,16-PYRANTHRENEDIONE

Structure

Physicochemical Descriptors

Cross References