EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30583538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30583538


InChI Key	STSHDHIVIISPMV-UHFFFAOYSA-N
Smiles	COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OS(O)(=O)=O)c(O)c2)cc1OC
InChI	InChI=1S/C25H34N2O7S/c1-18(2)25(17-26,20-8-10-22(21(28)16-20)34-35(29,30)31)12-6-13-27(3)14-11-19-7-9-23(32-4)24(15-19)33-5/h7-10,15-16,18,28H,6,11-14H2,1-5H3,(H,29,30,31)

InChI Key

STSHDHIVIISPMV-UHFFFAOYSA-N

Smiles

COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OS(O)(=O)=O)c(O)c2)cc1OC

InChI

InChI=1S/C25H34N2O7S/c1-18(2)25(17-26,20-8-10-22(21(28)16-20)34-35(29,30)31)12-6-13-27(3)14-11-19-7-9-23(32-4)24(15-19)33-5/h7-10,15-16,18,28H,6,11-14H2,1-5H3,(H,29,30,31)

Property Name	Value
Molecular Formula	C25H34N2O7S1
Molecular Weight	506.21
AlogP	3.96
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	129.32
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H34N2O7S1

Molecular Weight

506.21

AlogP

3.96

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

129.32

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	87976-26-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

87976-26-9

NORMAN SUSDAT

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

(~2~H_4_)BENZENE-1,2-DICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References