EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TA9XO4D05J
EPA CompTox	DTXSID9057634

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TA9XO4D05J

EPA CompTox

DTXSID9057634


InChI Key	CZGIRAWWWHPJHM-UHFFFAOYSA-N
Smiles	CCC(C)(OC(=O)C1=C(C=CC=C1)C(O)=O)C#C
InChI	InChI=1S/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)

InChI Key

CZGIRAWWWHPJHM-UHFFFAOYSA-N

Smiles

CCC(C)(OC(=O)C1=C(C=CC=C1)C(O)=O)C#C

InChI

InChI=1S/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H14O4
Molecular Weight	246.09
AlogP	2.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H14O4

Molecular Weight

246.09

AlogP

2.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	131-67-9
NORMAN SUSDAT
FDA SRS	TA9XO4D05J
PubChem	8573
ChemSpider	8255.0

Resources

Reference

CAS NUMBER

131-67-9

NORMAN SUSDAT

FDA SRS

TA9XO4D05J

PubChem

8573

ChemSpider

8255.0

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

PHTHALOFYNE

Structure

Physicochemical Descriptors

Cross References