EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30189514

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30189514


InChI Key	LGXRGPOUGZXSEB-NSHDSACASA-N
Smiles	CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO
InChI	InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1

InChI Key

LGXRGPOUGZXSEB-NSHDSACASA-N

Smiles

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

InChI

InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1

Property Name	Value
Molecular Formula	C14H18O3
Molecular Weight	234.13
AlogP	1.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	57.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H18O3

Molecular Weight

234.13

AlogP

1.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

57.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	40717-56-4
NORMAN SUSDAT
PubChem	169739
ChemSpider	148440.0

Resources

Reference

CAS NUMBER

40717-56-4

NORMAN SUSDAT

PubChem

169739

ChemSpider

148440.0

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 G

Structure

Physicochemical Descriptors

Cross References