EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50969618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50969618


InChI Key	VBNLHDIGXFBUGA-UHFFFAOYSA-N
Smiles	O=C(CC=1C=CC=2C3=CC=C(C=C3CCC2C1)CCCCCCCC)CCCC
InChI	InChI=1/C28H38O/c1-3-5-7-8-9-10-11-22-13-17-27-24(19-22)15-16-25-20-23(14-18-28(25)27)21-26(29)12-6-4-2/h13-14,17-20H,3-12,15-16,21H2,1-2H3

InChI Key

VBNLHDIGXFBUGA-UHFFFAOYSA-N

Smiles

O=C(CC=1C=CC=2C3=CC=C(C=C3CCC2C1)CCCCCCCC)CCCC

InChI

InChI=1/C28H38O/c1-3-5-7-8-9-10-11-22-13-17-27-24(19-22)15-16-25-20-23(14-18-28(25)27)21-26(29)12-6-4-2/h13-14,17-20H,3-12,15-16,21H2,1-2H3

Property Name	Value
Molecular Formula	C28H38O
Molecular Weight	390.29
AlogP	7.66
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	17.07
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C28H38O

Molecular Weight

390.29

AlogP

7.66

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

17.07

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	54454-95-4
NORMAN SUSDAT
PubChem	21149476

Resources

Reference

CAS NUMBER

54454-95-4

NORMAN SUSDAT

PubChem

21149476

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

1-(9,10-DIHYDRO-7-OCTYL-2-PHENANTHRYL)HEXANONE

Structure

Physicochemical Descriptors

Cross References