EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0068658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0068658


InChI Key	RBCVXENZZZVCFS-UHFFFAOYSA-N
Smiles	CNC(=S)NNC(=O)C(C)(C)C
InChI	InChI=1S/C7H15N3OS/c1-7(2,3)5(11)9-10-6(12)8-4/h1-4H3,(H,9,11)(H2,8,10,12)

InChI Key

RBCVXENZZZVCFS-UHFFFAOYSA-N

Smiles

CNC(=S)NNC(=O)C(C)(C)C

InChI

InChI=1S/C7H15N3OS/c1-7(2,3)5(11)9-10-6(12)8-4/h1-4H3,(H,9,11)(H2,8,10,12)

Property Name	Value
Molecular Formula	C7H15N3O1S1
Molecular Weight	189.09
AlogP	1.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	56.98
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H15N3O1S1

Molecular Weight

189.09

AlogP

1.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

56.98

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	51672-22-1
NORMAN SUSDAT
PubChem	3034714
ChemSpider	2299130.0

Resources

Reference

CAS NUMBER

51672-22-1

NORMAN SUSDAT

PubChem

3034714

ChemSpider

2299130.0

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

PIVALIC ACID 2-[(METHYLAMINO)THIOXOMETHYL HYDRAZIDE]

Structure

Physicochemical Descriptors

Cross References