EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20203051

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20203051


InChI Key	SRLQBOIASWUQBN-FMKGYKFTSA-N
Smiles	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O
InChI	InChI=1S/C16H16N2O7/c19-11-6-7-18(16(23)17-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H,17,19,23)/t10-,12-,13-,14-/m1/s1

InChI Key

SRLQBOIASWUQBN-FMKGYKFTSA-N

Smiles

O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O

InChI

InChI=1S/C16H16N2O7/c19-11-6-7-18(16(23)17-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H,17,19,23)/t10-,12-,13-,14-/m1/s1

Property Name	Value
Molecular Formula	C16H16N2O7
Molecular Weight	348.1
AlogP	-0.57
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	131.11
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H16N2O7

Molecular Weight

348.1

AlogP

-0.57

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

131.11

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	54618-06-3
NORMAN SUSDAT
PubChem	473560
ChemSpider	218884.0

Resources

Reference

CAS NUMBER

54618-06-3

NORMAN SUSDAT

PubChem

473560

ChemSpider

218884.0

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

URIDINE 5'-BENZOATE

Structure

Physicochemical Descriptors

Cross References