EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	XPX558J12N
EPA CompTox	DTXSID1070989

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

XPX558J12N

EPA CompTox

DTXSID1070989


InChI Key	WRYXZLYZWDZVKS-UHFFFAOYSA-N
Smiles	OS(=O)(=O)O.CCOc1ccc(N)cc1N
InChI	InChI=1S/C8H12N2O/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5H,2,9-10H2,1H3

InChI Key

WRYXZLYZWDZVKS-UHFFFAOYSA-N

Smiles

OS(=O)(=O)O.CCOc1ccc(N)cc1N

InChI

InChI=1S/C8H12N2O/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5H,2,9-10H2,1H3

Property Name	Value
Molecular Formula	C8H12N2O1
Molecular Weight	152.09
AlogP	1.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	61.27
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12N2O1

Molecular Weight

152.09

AlogP

1.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

61.27

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	68015-98-5
NORMAN SUSDAT
FDA SRS	XPX558J12N
ChemSpider	45337.0

Resources

Reference

CAS NUMBER

68015-98-5

NORMAN SUSDAT

FDA SRS

XPX558J12N

ChemSpider

45337.0

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

1,3-BENZENEDIAMINE, 4-ETHOXY-, SULFATE (1:1)

Structure

Physicochemical Descriptors

Cross References