EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60957329

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60957329


InChI Key	BDZJLPDYMKPKGC-HNNXBMFYSA-N
Smiles	CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO
InChI	InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

InChI Key

BDZJLPDYMKPKGC-HNNXBMFYSA-N

Smiles

CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO

InChI

InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

Property Name	Value
Molecular Formula	C15H20O3
Molecular Weight	248.14
AlogP	1.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	57.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H20O3

Molecular Weight

248.14

AlogP

1.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

57.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	37124-17-7
NORMAN SUSDAT
PubChem	135017
ChemSpider	118974.0

Resources

Reference

CAS NUMBER

37124-17-7

NORMAN SUSDAT

PubChem

135017

ChemSpider

118974.0

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

PTEROSIN A

Structure

Physicochemical Descriptors

Cross References