EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	16Z45187LG
EPA CompTox	DTXSID00891793

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

16Z45187LG

EPA CompTox

DTXSID00891793


InChI Key	ZSRVBNXAPSQDFY-CXOCQXMISA-N
Smiles	CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)O)C)CO
InChI	InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13?,14-,15?/m1/s1

InChI Key

ZSRVBNXAPSQDFY-CXOCQXMISA-N

Smiles

CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)O)C)CO

InChI

InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13?,14-,15?/m1/s1

Property Name	Value
Molecular Formula	C15H22O4
Molecular Weight	266.15
AlogP	1.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	62.22
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H22O4

Molecular Weight

266.15

AlogP

1.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

62.22

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2198-92-7
NORMAN SUSDAT
FDA SRS	16Z45187LG
PubChem	104989
ChemSpider	5458.0

Resources

Reference

CAS NUMBER

2198-92-7

NORMAN SUSDAT

FDA SRS

16Z45187LG

PubChem

104989

ChemSpider

5458.0

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

VERRUCAROL

Structure

Physicochemical Descriptors

Cross References