EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30887003

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30887003


InChI Key	ZLYJPZPHWVFCCK-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(C=C3)N(CCO)CCO)=CC=C(N=NC=4C=CC=CC4C)C2C1
InChI	InChI=1/C27H27N5O5S.Na/c1-19-4-2-3-5-25(19)29-31-27-13-12-26(23-11-10-22(18-24(23)27)38(35,36)37)30-28-20-6-8-21(9-7-20)32(14-16-33)15-17-34;/h2-13,18,33-34H,14-17H2,1H3,(H,35,36,37);/q;+1/p-1

InChI Key

ZLYJPZPHWVFCCK-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(C=C3)N(CCO)CCO)=CC=C(N=NC=4C=CC=CC4C)C2C1

InChI

InChI=1/C27H27N5O5S.Na/c1-19-4-2-3-5-25(19)29-31-27-13-12-26(23-11-10-22(18-24(23)27)38(35,36)37)30-28-20-6-8-21(9-7-20)32(14-16-33)15-17-34;/h2-13,18,33-34H,14-17H2,1H3,(H,35,36,37);/q;+1/p-1

Property Name	Value
Molecular Formula	C27H27N5O5S
Molecular Weight	555.16
AlogP	2.68
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	150.34
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C27H27N5O5S

Molecular Weight

555.16

AlogP

2.68

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

150.34

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	67875-14-3
NORMAN SUSDAT
PubChem	105923

Resources

Reference

CAS NUMBER

67875-14-3

NORMAN SUSDAT

PubChem

105923

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

SODIUM 5-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-8-[(O-TOLYL)AZO]NAPHTHALENE-2-SULPHONATE

Structure

Physicochemical Descriptors

Cross References