EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	L8W90PN89R
EPA CompTox	DTXSID90879808

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

L8W90PN89R

EPA CompTox

DTXSID90879808


InChI Key	HHVMYUPMJJDVPG-UHFFFAOYSA-N
Smiles	CC(O)c1cc(N)ccc1N.[O-][S]([O-])(=O)=O
InChI	InChI=1S/C8H12N2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,9-10H2,1H3

InChI Key

HHVMYUPMJJDVPG-UHFFFAOYSA-N

Smiles

CC(O)c1cc(N)ccc1N.[O-][S]([O-])(=O)=O

InChI

InChI=1S/C8H12N2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,9-10H2,1H3

Property Name	Value
Molecular Formula	C8H12N2O1
Molecular Weight	152.09
AlogP	0.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	72.27
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12N2O1

Molecular Weight

152.09

AlogP

0.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

72.27

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	93841-25-9
NORMAN SUSDAT
FDA SRS	L8W90PN89R

Resources

Reference

CAS NUMBER

93841-25-9

NORMAN SUSDAT

FDA SRS

L8W90PN89R

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HYDROXYETHYL-P-PHENYLENEDIAMINE SULFATE

Structure

Physicochemical Descriptors

Cross References