EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1074961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1074961


InChI Key	UBTJZUKVKGZHAD-UPRLRBBYSA-N
Smiles	COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1
InChI	InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1

InChI Key

UBTJZUKVKGZHAD-UPRLRBBYSA-N

Smiles

COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1

InChI

InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)/t26-,27+,28+/m0/s1

Property Name	Value
Molecular Formula	C31H32N2O7
Molecular Weight	544.22
AlogP	3.93
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	112.27
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H32N2O7

Molecular Weight

544.22

AlogP

3.93

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

112.27

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	40615-39-2
NORMAN SUSDAT
PubChem	162419
ChemSpider	142608.0

Resources

Reference

CAS NUMBER

40615-39-2

NORMAN SUSDAT

PubChem

162419

ChemSpider

142608.0

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, 5'-O-[BIS(4-METHOXYPHENYL)PHENYLMETHYL]-

Structure

Physicochemical Descriptors

Cross References