EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9EQV0XQ79B
EPA CompTox	DTXSID30228472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9EQV0XQ79B

EPA CompTox

DTXSID30228472


InChI Key	NSUDGNLOXMLAEB-UHFFFAOYSA-N
Smiles	OC(=O)CCCCOc1cccc(O)c1C=O
InChI	InChI=1S/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)

InChI Key

NSUDGNLOXMLAEB-UHFFFAOYSA-N

Smiles

OC(=O)CCCCOc1cccc(O)c1C=O

InChI

InChI=1S/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)

Property Name	Value
Molecular Formula	C12H14O5
Molecular Weight	238.08
AlogP	1.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	83.83
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14O5

Molecular Weight

238.08

AlogP

1.84

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

83.83

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	77858-21-0
NORMAN SUSDAT
FDA SRS	9EQV0XQ79B
PubChem	72162
ChemSpider	65135.0

Resources

Reference

CAS NUMBER

77858-21-0

NORMAN SUSDAT

FDA SRS

9EQV0XQ79B

PubChem

72162

ChemSpider

65135.0

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

VELARESOL

Structure

Physicochemical Descriptors

Cross References