EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	GOPWHIPESJZSFI-UHFFFAOYSA-N
Smiles	OC(=O)C(NCCNC(C(O)=O)c1cc(ccc1O)S(O)(=O)=O)c1cc(ccc1O)S(O)(=O)=O
InChI	InChI=1S/C18H20N2O12S2/c21-13-3-1-9(33(27,28)29)7-11(13)15(17(23)24)19-5-6-20-16(18(25)26)12-8-10(34(30,31)32)2-4-14(12)22/h1-4,7-8,15-16,19-22H,5-6H2,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)

InChI Key

GOPWHIPESJZSFI-UHFFFAOYSA-N

Smiles

OC(=O)C(NCCNC(C(O)=O)c1cc(ccc1O)S(O)(=O)=O)c1cc(ccc1O)S(O)(=O)=O

InChI

InChI=1S/C18H20N2O12S2/c21-13-3-1-9(33(27,28)29)7-11(13)15(17(23)24)19-5-6-20-16(18(25)26)12-8-10(34(30,31)32)2-4-14(12)22/h1-4,7-8,15-16,19-22H,5-6H2,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)

Property Name	Value
Molecular Formula	C18H20N2O12S2
Molecular Weight	520.05
AlogP	-0.28
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	11.0
Polar Surface Area	247.86
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C18H20N2O12S2

Molecular Weight

520.05

AlogP

-0.28

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

11.0

Polar Surface Area

247.86

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	57368-07-7
NORMAN SUSDAT
PubChem	21125255
ChemSpider	11409460.0

Resources

Reference

CAS NUMBER

57368-07-7

NORMAN SUSDAT

PubChem

21125255

ChemSpider

11409460.0

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

2,2'-(ETHANE-1,2-DIYLDIIMINO)BIS[(2-HYDROXY-5-SULFOPHENYL)ACETIC ACID]

Structure

Physicochemical Descriptors

Cross References