EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JCN3BF3DH8
EPA CompTox	DTXSID10205165

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JCN3BF3DH8

EPA CompTox

DTXSID10205165


InChI Key	MNSDGJFEKUKHGO-UHFFFAOYSA-N
Smiles	O=C1C(=c2c(=C1c1ccccc1)c1c(cccc1)c1ccccc21)c1ccccc1
InChI	InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H

InChI Key

MNSDGJFEKUKHGO-UHFFFAOYSA-N

Smiles

O=C1C(=c2c(=C1c1ccccc1)c1c(cccc1)c1ccccc21)c1ccccc1

InChI

InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H

Property Name	Value
Molecular Formula	C29H18O1
Molecular Weight	382.14
AlogP	4.97
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C29H18O1

Molecular Weight

382.14

AlogP

4.97

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	5660-91-3
NORMAN SUSDAT
FDA SRS	JCN3BF3DH8
PubChem	97140
ChemSpider	87687.0

Resources

Reference

CAS NUMBER

5660-91-3

NORMAN SUSDAT

FDA SRS

JCN3BF3DH8

PubChem

97140

ChemSpider

87687.0

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

1,3-DIPHENYL-2H-CYCLOPENTA(L)PHENANTHREN-2-ONE

Structure

Physicochemical Descriptors

Cross References