EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X83NW9A0Y8
EPA CompTox	DTXSID40228544

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X83NW9A0Y8

EPA CompTox

DTXSID40228544


InChI Key	MOBOUQJWGBVNCR-NQYJQULFSA-N
Smiles	C[C@H](C(=O)N[C@]1(CN(C1=O)S(=O)(=O)O)OC)NC(=O)CC[C@H](C(=O)O)N
InChI	InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7-,12-/m1/s1

InChI Key

MOBOUQJWGBVNCR-NQYJQULFSA-N

Smiles

C[C@H](C(=O)N[C@]1(CN(C1=O)S(=O)(=O)O)OC)NC(=O)CC[C@H](C(=O)O)N

InChI

InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7-,12-/m1/s1

Property Name	Value
Molecular Formula	C12H20N4O9S1
Molecular Weight	396.1
AlogP	-1.53
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	212.41
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C12H20N4O9S1

Molecular Weight

396.1

AlogP

-1.53

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

212.41

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	77912-79-9
NORMAN SUSDAT
FDA SRS	X83NW9A0Y8
PubChem	9908721
ChemSpider	8084373.0

Resources

Reference

CAS NUMBER

77912-79-9

NORMAN SUSDAT

FDA SRS

X83NW9A0Y8

PubChem

9908721

ChemSpider

8084373.0

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...

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

Last update: Monday, 3 November 2025

SULFAZECIN

Structure

Physicochemical Descriptors

Cross References