EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RR725D715M
EPA CompTox	DTXSID5025998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RR725D715M

EPA CompTox

DTXSID5025998


InChI Key	NCYCYZXNIZJOKI-OVSJKPMPSA-N
Smiles	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
InChI	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

InChI Key

NCYCYZXNIZJOKI-OVSJKPMPSA-N

Smiles

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C

InChI

InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

Property Name	Value
Molecular Formula	C20H28O1
Molecular Weight	284.21
AlogP	5.72
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	17.07
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H28O1

Molecular Weight

284.21

AlogP

5.72

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

17.07

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	116-31-4
NORMAN SUSDAT
FDA SRS	RR725D715M
PubChem	638015
ChemSpider	1041.0

Resources

Reference

CAS NUMBER

116-31-4

NORMAN SUSDAT

FDA SRS

RR725D715M

PubChem

638015

ChemSpider

1041.0

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...

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

Last update: Monday, 3 November 2025

RETINAL

Structure

Physicochemical Descriptors

Cross References