EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	H5D33D6K5D
EPA CompTox	DTXSID001030448

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

H5D33D6K5D

EPA CompTox

DTXSID001030448


InChI Key	FWYSBEAFFPBAQU-LBPRGKRZSA-N
Smiles	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
InChI	InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

InChI Key

FWYSBEAFFPBAQU-LBPRGKRZSA-N

Smiles

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

InChI

InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

Property Name	Value
Molecular Formula	C14H14O4
Molecular Weight	246.09
AlogP	1.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	59.67
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H14O4

Molecular Weight

246.09

AlogP

1.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

59.67

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13849-08-6
NORMAN SUSDAT
FDA SRS	H5D33D6K5D
PubChem	334704
ChemSpider	296611.0

Resources

Reference

CAS NUMBER

13849-08-6

NORMAN SUSDAT

FDA SRS

H5D33D6K5D

PubChem

334704

ChemSpider

296611.0

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

MARMESIN

Structure

Physicochemical Descriptors

Cross References