EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9SOR58S8QJ
EPA CompTox	DTXSID401019014

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9SOR58S8QJ

EPA CompTox

DTXSID401019014


InChI Key	XQFJZHAVTPYDIQ-KGUMUBLBSA-N
Smiles	OC1CC(C=CC2=CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)=C(C)CC1
InChI	InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3

InChI Key

XQFJZHAVTPYDIQ-KGUMUBLBSA-N

Smiles

OC1CC(C=CC2=CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)=C(C)CC1

InChI

InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3

Property Name	Value
Molecular Formula	C28H44O
Molecular Weight	396.34
AlogP	7.64
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C28H44O

Molecular Weight

396.34

AlogP

7.64

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	115-61-7
NORMAN SUSDAT
FDA SRS	9SOR58S8QJ
PubChem	101586

Resources

Reference

CAS NUMBER

115-61-7

NORMAN SUSDAT

FDA SRS

9SOR58S8QJ

PubChem

101586

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

(6E,22E)-(3R)-9,10-SECOERGOSTA-5(10),6,8,22-TETRAEN-3-OL

Structure

Physicochemical Descriptors

Cross References