EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B607NP0Q8Y
EPA CompTox	DTXSID0047111

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B607NP0Q8Y

EPA CompTox

DTXSID0047111


InChI Key	XVULBTBTFGYVRC-UHFFFAOYSA-N
Smiles	CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)C=C
InChI	InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1

InChI Key

XVULBTBTFGYVRC-UHFFFAOYSA-N

Smiles

CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)C=C

InChI

InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1

Property Name	Value
Molecular Formula	C20H36O2
Molecular Weight	308.27
AlogP	4.7
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	40.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H36O2

Molecular Weight

308.27

AlogP

4.7

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

40.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	515-03-7
NORMAN SUSDAT
FDA SRS	B607NP0Q8Y
PubChem	521332
ChemSpider	454751.0

Resources

Reference

CAS NUMBER

515-03-7

NORMAN SUSDAT

FDA SRS

B607NP0Q8Y

PubChem

521332

ChemSpider

454751.0

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

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Structure

Physicochemical Descriptors

Cross References