1-SULFOOXY-3-METHYLCHOLANTHRENE

Details

Stereochemistry	RACEMIC
Molecular Formula	C21H16O4S
Molecular Weight	364.414
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-SULFOOXY-3-METHYLCHOLANTHRENE

Structure Search

SMILES

CC1=CC=C2C=C3C(C=CC4=C3C=CC=C4)=C5C(CC1=C25)OS(O)(=O)=O

InChI

InChIKey=GCTODDXZZNSHQO-UHFFFAOYSA-N

InChI=1S/C21H16O4S/c1-12-6-7-14-10-18-15-5-3-2-4-13(15)8-9-16(18)21-19(25-26(22,23)24)11-17(12)20(14)21/h2-10,19H,11H2,1H3,(H,22,23,24)

HIDE SMILES / InChI

Molecular Formula	C21H16O4S
Molecular Weight	364.414
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:29:59 GMT 2025` Edited by `admin` on `Mon Mar 31 23:29:59 GMT 2025`
Record UNII	D2332YU0KZ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-SULFOOXY-3-METHYLCHOLANTHRENE

Systematic Name

English

J679.077A

Preferred Name

English

1-SULFOOXY-1,2-DIHYDRO-3-METHYLBENZ(J)ACEANTHRYLENE

Systematic Name

English

3-METHYL-1,2-DIHYDROCYCLOPENTA(IJ)TETRAPHEN-1-YL HYDROGEN SULFATE

Systematic Name

English

(3-METHYL-1,2-DIHYDROBENZO(J)ACEANTHRYLEN-1-YL) HYDROGEN SULFATE

Systematic Name

English

BENZ(J)ACEANTHRYLEN-1-OL, 1,2-DIHYDRO-3-METHYL-, HYDROGEN SULFATE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID70939176

Created by admin on Mon Mar 31 23:29:59 GMT 2025 , Edited by admin on Mon Mar 31 23:29:59 GMT 2025

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PUBCHEM

154823

Created by admin on Mon Mar 31 23:29:59 GMT 2025 , Edited by admin on Mon Mar 31 23:29:59 GMT 2025

PRIMARY

CAS

179073-71-3

Created by admin on Mon Mar 31 23:29:59 GMT 2025 , Edited by admin on Mon Mar 31 23:29:59 GMT 2025

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FDA UNII

D2332YU0KZ

Created by admin on Mon Mar 31 23:29:59 GMT 2025 , Edited by admin on Mon Mar 31 23:29:59 GMT 2025

PRIMARY

Related Record Type Details


					214U33M1RL

3-METHYLCHOLANTHRENE

PARENT -> METABOLITE ACTIVE

Comments:

Mutagenic

Interaction Type:

IN-VITRO

Qualification:

Scientific Literature