EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UBI4YB704B
EPA CompTox	DTXSID70178008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UBI4YB704B

EPA CompTox

DTXSID70178008


InChI Key	BGXFQDFSVDZUIW-LBPRGKRZSA-N
Smiles	CC1(C)Oc2cc3OC(=O)C=Cc3cc2C[C@@H]1O
InChI	InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1

InChI Key

BGXFQDFSVDZUIW-LBPRGKRZSA-N

Smiles

CC1(C)Oc2cc3OC(=O)C=Cc3cc2C[C@@H]1O

InChI

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

Polar Surface Area

59.67

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	23458-02-8
NORMAN SUSDAT
FDA SRS	UBI4YB704B

Resources

Reference

CAS NUMBER

23458-02-8

NORMAN SUSDAT

FDA SRS

UBI4YB704B

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DECURSINOL

Structure

Physicochemical Descriptors

Cross References