EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10189456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10189456


InChI Key	SNKWLBSAKXIYKF-XUVXKRRUSA-N
Smiles	Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C24H22N2O7/c1-15-13-26(24(30)25-21(15)27)20-12-18(33-23(29)17-10-6-3-7-11-17)19(32-20)14-31-22(28)16-8-4-2-5-9-16/h2-11,13,18-20H,12,14H2,1H3,(H,25,27,30)/t18-,19+,20+/m0/s1

InChI Key

SNKWLBSAKXIYKF-XUVXKRRUSA-N

Smiles

Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O

InChI

InChI=1S/C24H22N2O7/c1-15-13-26(24(30)25-21(15)27)20-12-18(33-23(29)17-10-6-3-7-11-17)19(32-20)14-31-22(28)16-8-4-2-5-9-16/h2-11,13,18-20H,12,14H2,1H3,(H,25,27,30)/t18-,19+,20+/m0/s1

Property Name	Value
Molecular Formula	C24H22N2O7
Molecular Weight	450.14
AlogP	2.63
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	116.95
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C24H22N2O7

Molecular Weight

450.14

AlogP

2.63

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

116.95

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	35898-30-7
NORMAN SUSDAT
PubChem	13534495
ChemSpider	4169643.0

Resources

Reference

CAS NUMBER

35898-30-7

NORMAN SUSDAT

PubChem

13534495

ChemSpider

4169643.0

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...

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Last update: Monday, 3 November 2025

THYMIDINE 3',5'-DIBENZOATE

Structure

Physicochemical Descriptors

Cross References