EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60369665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60369665


InChI Key	PEWLTDUUFIBEBG-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CC4=CC=CC=C43
InChI	InChI=1S/C27H22O2/c28-26(21-11-3-1-4-12-21)18-23(19-27(29)22-13-5-2-6-14-22)25-17-9-15-20-10-7-8-16-24(20)25/h1-17,23H,18-19H2

InChI Key

PEWLTDUUFIBEBG-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C27H22O2/c28-26(21-11-3-1-4-12-21)18-23(19-27(29)22-13-5-2-6-14-22)25-17-9-15-20-10-7-8-16-24(20)25/h1-17,23H,18-19H2

Property Name	Value
Molecular Formula	C27H22O2
Molecular Weight	378.16
AlogP	6.47
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	34.14
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H22O2

Molecular Weight

378.16

AlogP

6.47

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

34.14

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	883069-17-8
NORMAN SUSDAT
PubChem	2731027
ChemSpider	2012936.0

Resources

Reference

CAS NUMBER

883069-17-8

NORMAN SUSDAT

PubChem

2731027

ChemSpider

2012936.0

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...

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Last update: Monday, 3 November 2025

1,5-PENTANEDIONE, 3-(1-NAPHTHALENYL)-1,5-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References